2-chloro-4-[2-(dimethylsulfamoyl)phenyl]benzoic acid

• ChemBase ID: 290953
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: O=C(c1ccc(c2ccccc2S(=O)(=O)N(C)C)cc1Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)c1ccccc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H14ClNO4S/c1-17(2)22(20,21)14-6-4-3-5-11(14)10-7-8-12(15(18)19)13(16)9-10/h3-9H,1-2H3,(H,18,19)
• InChIKey: CUJDYYKXRFEKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(dimethylsulfamoyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-chloro-4-[2-(dimethylsulfamoyl)phenyl]benzoic acid
• Synonyms: 3-Chloro-2'-(N,N-dimethylsulfamoyl)-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 1261939-26-7
• PubChem SID: 180676484
• PubChem CID: 53228763

CALCULATED PROPERTIES

• Acid pKa: 2.998385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4714336
• LogD (pH = 7.4): -0.5393017
• Log P: 2.9354815
• Molar Refractivity: 85.2065 cm^3
• Polarizability: 34.46541 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%