4-chloro-3-(chlorosulfonyl)(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 164124
• Molecular Formular: C7H4Cl2O4S
• Molecular Mass: 261.03118903
• Monoisotopic Mass: 259.940864
• SMILES: [13cH]1[13c]([13c]([13cH][13c]([13cH]1)C(=O)O)S(=O)(=O)Cl)Cl
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13c]([13c]([13cH]1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: LYBQQYNSZYSUMT-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(chlorosulfonyl)(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(chlorosulfonyl)(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 3-(Chlorosulfonyl)-4-chlorobenzoic Acid-13C6; 3-Carboxy-6-chlorobenzenesulfonyl Chloride-13C6; 4-Chloro-3-(chlorosulfonyl)benzoic Acid-13C6

Database IDs

• PubChem SID: 162258259
• PubChem CID: 71314702

CALCULATED PROPERTIES

• Acid pKa: 3.7852468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4647305
• LogD (pH = 7.4): -1.0879192
• Log P: 2.1811764
• Molar Refractivity: 52.3132 cm^3
• Polarizability: 20.887114 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C364952

A labelled intermediate of Indapamide (I500100), as bactericide, disinfectant, and antiseptic.

REFERENCES

• Kumar, P., et al.: Arch. Pharma., 316, 759 (1983)
• Rival, Y., et al.: Eur. J. Med. Chem., 26, 13 (1983)