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

• ChemBase ID: 228591
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C18H21NO4S/c1-3-4-5-14-7-9-15(10-8-14)19-24(22,23)16-11-6-13(2)17(12-16)18(20)21/h6-12,19H,3-5H2,1-2H3,(H,20,21)
• InChIKey: OTSNMUDJXINAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02714415
• PubChem SID: 164284501
• PubChem CID: 2333501

CALCULATED PROPERTIES

• Acid pKa: 3.6248705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6068816
• LogD (pH = 7.4): 1.0837158
• Log P: 4.479043
• Molar Refractivity: 94.0318 cm^3
• Polarizability: 36.574753 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 5.076

Product Information

• Purity: 95%