chempirical

Methyl benzenesulfonate

C7H8O3SCAS 80-18-2172.20 g/mol

Open in Covalent MOL file
OSOO
Sulfonate ester

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

Identifiers

CAS number
80-18-2
SMILES
COS(=O)(=O)c1ccccc1
InChIKey
CZXGXYBOQYQXQD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3

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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 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 N-Methylbenzenesulfonamide5183-78-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

P-Toluenesulfonic acid104-15-4 4-(Methylsulfonyl)phenol14763-60-1 Phenyl methanesulfonate16156-59-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook