Chemical : (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
Casrn : 30923-30-9 |
MolName : (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate |
MolecularFormula : C13H16O7S |
Smiles : Cc(cc1)ccc1S(OC(C(OC1)OC1C1O)C1O)(=O)=O |
InChI : InChI=1S/C13H16O7S/c1-7-2-4-8(5-3-7)21(16,17)20-12-11(15)10(14)9-6-18-13(12)19-9/h2-5,9-15H,6H2,1H3 |
InChIK : SLBPXGGBTQVDQH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6250d799cb4db706 |
TotalMolweight : 316.329 |
Molweight : 316.329 |
MonoisotopicMass : 316.061675 |
CLogP : -0.4048 |
CLogS : -1.174 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 206.06 |
Relative PSA : 0.41143 |
PolarSurfaceArea : 110.67 |
Druglikeness : -15.465 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.52381 |
Molecula Flexibility : 0.45714 |
Molecular Complexity : 0.81997 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
2 Click to Load Molecule - (2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
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