2-chloro-5-[(4-methanesulfonylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 233347
• Molecular Formular: C14H12ClNO6S2
• Molecular Mass: 389.83118
• Monoisotopic Mass: 388.97945679
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H12ClNO6S2/c1-23(19,20)10-4-2-9(3-5-10)16-24(21,22)11-6-7-13(15)12(8-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: VRIDRQSDTJPSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-methanesulfonylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-methanesulfonylphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-chloro-5-({[4-(methylsulfonyl)phenyl]amino}sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD02706870
• PubChem SID: 164289257
• PubChem CID: 2321061

CALCULATED PROPERTIES

• Acid pKa: 2.740192
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1330457
• LogD (pH = 7.4): -2.1439111
• Log P: 1.5628473
• Molar Refractivity: 88.9548 cm^3
• Polarizability: 35.588905 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%