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

• ChemBase ID: 228742
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N(Cc1ccccc1)CC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(Cc1ccccc1)CC)C(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-3-18(12-13-7-5-4-6-8-13)24(21,22)16-11-14(17(19)20)9-10-15(16)23-2/h4-11H,3,12H2,1-2H3,(H,19,20)
• InChIKey: AZHRJYOFEPZEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653043
• PubChem SID: 164284652
• PubChem CID: 2375908

CALCULATED PROPERTIES

• Acid pKa: 4.0566936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1526884
• LogD (pH = 7.4): -0.5178333
• Log P: 2.6078215
• Molar Refractivity: 91.0899 cm^3
• Polarizability: 35.595863 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105°C
• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%