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

• ChemBase ID: 228500
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C18H21NO4S/c1-3-4-5-14-7-10-16(11-8-14)19-24(22,23)17-12-15(18(20)21)9-6-13(17)2/h6-12,19H,3-5H2,1-2H3,(H,20,21)
• InChIKey: MFFZLTRBQGTWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02714428
• PubChem SID: 164284410
• PubChem CID: 2333513

CALCULATED PROPERTIES

• Acid pKa: 3.9738464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9435012
• LogD (pH = 7.4): 1.2344022
• Log P: 4.479043
• Molar Refractivity: 94.0318 cm^3
• Polarizability: 36.57518 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.376

Product Information

• Purity: 95%