5-[(4-butylphenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 228618
• Molecular Formular: C17H18ClNO4S
• Molecular Mass: 367.84712
• Monoisotopic Mass: 367.06450674
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C17H18ClNO4S/c1-2-3-4-12-5-7-13(8-6-12)19-24(22,23)14-9-10-16(18)15(11-14)17(20)21/h5-11,19H,2-4H2,1H3,(H,20,21)
• InChIKey: MALKDTPCWGTZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-butylphenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(4-butylphenyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-(4-Butyl-phenylsulfamoyl)-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03150784
• PubChem SID: 164284528
• PubChem CID: 2211849

CALCULATED PROPERTIES

• Acid pKa: 2.7401984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8760847
• LogD (pH = 7.4): 0.9839831
• Log P: 4.569666
• Molar Refractivity: 93.7954 cm^3
• Polarizability: 36.742744 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.106

Product Information

• Purity: 95%