Chemical : (2-formylphenyl)methanesulfonyl Chloride
Casrn : 31910-71-1 |
MolName : (2-formylphenyl)methanesulfonyl Chloride |
MolecularFormula : C8H7O3ClS |
Smiles : O=Cc1c(CS(Cl)(=O)=O)cccc1 |
InChI : InChI=1S/C8H7ClO3S/c9-13(11,12)6-8-4-2-1-3-7(8)5-10/h1-5H,6H2 |
InChIK : PQIGMISGIRVLLK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 19a8782054ff95e5 |
TotalMolweight : 218.66 |
Molweight : 218.66 |
MonoisotopicMass : 217.980442 |
CLogP : 0.5054 |
CLogS : -2.644 |
H Acceptors : 3 |
TotalSurfaceArea : 150.56 |
Relative PSA : 0.27643 |
PolarSurfaceArea : 59.59 |
Druglikeness : -24.458 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : acyl-halogenide type; Cl,Br,I on |
Shape Index : 0.53846 |
Molecula Flexibility : 0.53985 |
Molecular Complexity : 0.65854 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |