chempirical

3-(Chlorosulfonyl)benzoic acid

C7H5ClO4SCAS 4025-64-3220.62 g/mol

Open in Covalent MOL file
OHOSOOCl
Carboxylic acid

Properties

Molecular formula
C7H5ClO4S
Molar mass
220.62 g/mol
Exact mass
219.9597 Da
Melting point
131 °C
logP
1.31Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
4025-64-3
SMILES
O=C(O)c1cccc(S(=O)(=O)Cl)c1
InChIKey
LMRKXSDOAFUINK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Benzoic acid, 3-(chlorosulfonyl)-
  • Benzoic acid, m-(chlorosulfonyl)-
  • 3-Carboxyphenylsulfonyl chloride
  • m-Chlorosulfonylbenzoic acid
  • 3-Carboxybenzenesulfonyl chloride
  • m-Carboxybenzenesulfonyl chloride
  • NSC 23778
  • NSC 44616

Work with 3-(Chlorosulfonyl)benzoic acid

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

4-Chloro-3-(chlorosulfonyl)benzoic acid2494-79-359 % similar Isophthalic acid121-91-558 % similar 1,3-Benzenedisulfonyl dichloride585-47-758 % similar Methyl benzoate-3-sulfonyl chloride63555-50-057 % similar 3-Chlorobenzoic acid535-80-854 % similar 3-Chlorobenzenesulfonyl chloride2888-06-451 % similar 3-Fluorobenzoic acid455-38-950 % similar 3-Bromobenzoic acid585-76-250 % similar

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

Same formula

4-(Chlorosulfonyl)benzoic acid10130-89-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook