4-[(2-chlorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228667
• Molecular Formular: C13H10ClNO4S
• Molecular Mass: 311.7408
• Monoisotopic Mass: 311.00190649
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10ClNO4S/c14-11-3-1-2-4-12(11)15-20(18,19)10-7-5-9(6-8-10)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: IPRDDGKFEQMAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-chlorophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-(2-Chloro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02343712
• PubChem SID: 164284577
• PubChem CID: 2342019

CALCULATED PROPERTIES

• Acid pKa: 3.5284545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7581472
• LogD (pH = 7.4): -0.6523999
• Log P: 2.7225387
• Molar Refractivity: 74.9512 cm^3
• Polarizability: 29.48144 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%