Chemical : (2S)-2-[(4-Methylbenzene-1-sulfonyl)oxy]propanoic acid
Casrn : 70836-98-5 |
MolName : (2S)-2-[(4-Methylbenzene-1-sulfonyl)oxy]propanoic acid |
MolecularFormula : C10H12O5S |
Smiles : C[C@@H](C(O)=O)OS(c1ccc(C)cc1)(=O)=O |
InChI : InChI=1S/C10H12O5S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m0/s1 |
InChIK : QXYOROBKCZWFKK-QMMMGPOBSA-N |
CanonicalSyTyLFy : dae8e7a702fb8136 |
TotalMolweight : 244.266 |
Molweight : 244.266 |
MonoisotopicMass : 244.040545 |
CLogP : 0.7032 |
CLogS : -1.274 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 172.96 |
Relative PSA : 0.37419 |
PolarSurfaceArea : 89.05 |
Druglikeness : -15.864 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.625 |
Molecula Flexibility : 0.58136 |
Molecular Complexity : 0.62778 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |