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

• ChemBase ID: 241771
• Molecular Formular: C17H18ClNO4S
• Molecular Mass: 367.84712
• Monoisotopic Mass: 367.06450674
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)CCc1ccccc1
• InChI: InChI=1S/C17H18ClNO4S/c1-12(7-8-13-5-3-2-4-6-13)19-24(22,23)14-9-10-16(18)15(11-14)17(20)21/h2-6,9-12,19H,7-8H2,1H3,(H,20,21)
• InChIKey: SSRBOENWLAHUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-phenylbutan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-phenylbutan-2-yl)sulfamoyl]benzoic acid
• Synonyms: 2-chloro-5-{[(1-methyl-3-phenylpropyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06367146
• PubChem SID: 164297681
• PubChem CID: 4961621

CALCULATED PROPERTIES

• Acid pKa: 2.7416737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2477058
• LogD (pH = 7.4): 0.43834502
• Log P: 3.9388583
• Molar Refractivity: 93.561 cm^3
• Polarizability: 36.82428 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 4.146

Product Information

• Purity: 95%