Methyl benzoate-3-sulfonyl chloride

C8H7ClO4SCAS 63555-50-0234.65 g/mol

Open in Covalent MOL file
OOSOOCl
Ester

Properties

Molecular formula
C8H7ClO4S
Molar mass
234.65 g/mol
Exact mass
233.9754 Da
logP
1.40Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
63555-50-0
SMILES
COC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIKey
SQIBNKUEUWGZBH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3

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Names and synonyms

4 names
  • Benzoic acid, 3-(chlorosulfonyl)-, methyl ester
  • Methyl 3-(chlorosulfonyl)benzoate
  • 3-(Methoxycarbonyl)benzenesulfonyl chloride
  • 3-Methoxycarbonylphenylsulfonyl chloride

Work with Methyl benzoate-3-sulfonyl chloride

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl isophthalate1459-93-462 % similar m-Chlorobenzoic acid methyl ester2905-65-958 % similar 3-(Chlorosulfonyl)benzoic acid4025-64-357 % similar Methyl m-fluorobenzoate455-68-554 % similar Methyl 3-bromobenzoate618-89-354 % similar Methyl m-toluate99-36-554 % similar 1,3-Benzenedisulfonyl dichloride585-47-753 % similar 3-Methoxybenzenesulfonyl chloride10130-74-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl o-(chlorosulfonyl)benzoate26638-43-7 2-(4-Chlorobenzenesulfonyl)acetic acid3405-89-8 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-2 2,3-Dihydro-1,4-benzodioxine-6-sulfonyl chloride63758-12-3

Elsewhere

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