3-[(3-chlorophenyl)sulfamoyl]-4-methylbenzoic acid

• ChemBase ID: 228587
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C14H12ClNO4S/c1-9-5-6-10(14(17)18)7-13(9)21(19,20)16-12-4-2-3-11(15)8-12/h2-8,16H,1H3,(H,17,18)
• InChIKey: GDSRKKAEEKYVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)sulfamoyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)sulfamoyl]-4-methylbenzoic acid
• Synonyms: 3-(3-Chloro-phenylsulfamoyl)-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02712878
• PubChem SID: 164284497
• PubChem CID: 2330620

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.051801693
• Log P: 3.23596
• Molar Refractivity: 79.9924 cm^3
• Polarizability: 31.228287 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9738097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6996998

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%