Methyl benzenesulfonate
Properties
- Molecular formula
- C7H8O3S
- Molar mass
- 172.20 g/mol
- Exact mass
- 172.0194 Da
- Melting point
- 149 °C
- Boiling point
- 278–280 °C
- logP
- 1.02Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed96.2% of notifiers
- H314 Causes severe skin burns and eye damage98.7% of notifiers
- H317 May cause an allergic skin reaction55.7% of notifiers
- H341 Suspected of causing genetic defects29.1% of notifiers
Aggregated from 79 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P333+P317, P362+P364, P363, P405, P501
Identifiers
CAS number
80-18-2SMILES
COS(=O)(=O)c1ccccc1InChIKey
CZXGXYBOQYQXQD-UHFFFAOYSA-NInChI
InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzenesulfonic acid, methyl ester
- 20ND3-5
- NSC 3214
- Methyl besylate
Work with Methyl benzenesulfonate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Methyl p-toluenesulfonate80-48-863 % similar
Ethyl benzenesulfonate515-46-855 % similar
Methyl toluenesulfonate28804-47-953 % similar
Butyl benzenesulfonate80-44-448 % similar
Propargyl benzenesulfonate6165-75-945 % similar
Methyl phenyl sulfone3112-85-444 % similar
Diphenyl sulfone127-63-944 % similar
p-Toluenesulfonic anhydride4124-41-840 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.