4-[benzyl(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 57801
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C15H15NO4S/c1-16(11-12-5-3-2-4-6-12)21(19,20)14-9-7-13(8-10-14)15(17)18/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: OSFGNTLIOUHOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[benzyl(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[benzyl(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[Benzyl(methyl)amino]sulfonyl}benzoic acid

Database IDs

• CAS Number: 887202-40-6
• MDL Number: MFCD04440788
• PubChem SID: 162062564
• PubChem CID: 2049578

CALCULATED PROPERTIES

• Acid pKa: 3.5341327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44984815
• LogD (pH = 7.4): -0.95622355
• Log P: 2.4086847
• Molar Refractivity: 79.8781 cm^3
• Polarizability: 31.22082 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%