Chemical : (2-Bromobenzene-1-sulfonyl)acetic acid
Casrn : 56726-22-8 |
MolName : (2-Bromobenzene-1-sulfonyl)acetic acid |
MolecularFormula : C8H7O4BrS |
Smiles : OC(CS(c(cccc1)c1Br)(=O)=O)=O |
InChI : InChI=1S/C8H7BrO4S/c9-6-3-1-2-4-7(6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11) |
InChIK : VDTBRUZDASDHHL-UHFFFAOYSA-N |
CanonicalSyTyLFy : 47109e4d5ceec70d |
TotalMolweight : 279.11 |
Molweight : 279.11 |
MonoisotopicMass : 277.924841 |
CLogP : 0.6075 |
CLogS : -2.574 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 158.33 |
Relative PSA : 0.34561 |
PolarSurfaceArea : 79.82 |
Druglikeness : -7.1379 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.55146 |
Molecular Complexity : 0.65645 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |