3-[(4-ethylphenyl)sulfamoyl]-4-methoxybenzoic acid

• ChemBase ID: 228756
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1ccc(cc1)CC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)CC)C(=O)O
• InChI: InChI=1S/C16H17NO5S/c1-3-11-4-7-13(8-5-11)17-23(20,21)15-10-12(16(18)19)6-9-14(15)22-2/h4-10,17H,3H2,1-2H3,(H,18,19)
• InChIKey: FGNNLDQRAOAHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethylphenyl)sulfamoyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[(4-ethylphenyl)sulfamoyl]-4-methoxybenzoic acid
• Synonyms: 3-(4-Ethyl-phenylsulfamoyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03656329
• PubChem SID: 164284666
• PubChem CID: 2387102

CALCULATED PROPERTIES

• Acid pKa: 4.055588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.45507
• LogD (pH = 7.4): -0.5487988
• Log P: 2.9188128
• Molar Refractivity: 86.2518 cm^3
• Polarizability: 33.68359 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.435

Product Information

• Purity: 95%