3-(ethylsulfamoyl)benzoic acid

• ChemBase ID: 238709
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H11NO4S/c1-2-10-15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
• InChIKey: GLQZYZFUALLUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(ethylsulfamoyl)benzoic acid
• Synonyms: 3-[(ethylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 7326-74-1
• MDL Number: MFCD06353541
• PubChem SID: 164294619
• PubChem CID: 52267

CALCULATED PROPERTIES

• Acid pKa: 3.7454069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93759876
• LogD (pH = 7.4): -2.46984
• Log P: 0.81734353
• Molar Refractivity: 55.1174 cm^3
• Polarizability: 21.704609 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%