3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoic acid

• ChemBase ID: 228740
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(Cc1ccccc1)C)C(=O)O
• InChI: InChI=1S/C16H17NO5S/c1-17(11-12-6-4-3-5-7-12)23(20,21)15-10-13(16(18)19)8-9-14(15)22-2/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: XXWAFHJMVVRVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[benzyl(methyl)sulfamoyl]-4-methoxybenzoic acid
• Synonyms: 3-(Benzyl-methyl-sulfamoyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03653045
• PubChem SID: 164284650
• PubChem CID: 2375915

CALCULATED PROPERTIES

• Acid pKa: 4.05679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7959729
• LogD (pH = 7.4): -0.8745828
• Log P: 2.2510135
• Molar Refractivity: 86.3413 cm^3
• Polarizability: 33.762676 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%