5-(ethylsulfamoyl)-2-methylbenzoic acid

• ChemBase ID: 240656
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C10H13NO4S/c1-3-11-16(14,15)8-5-4-7(2)9(6-8)10(12)13/h4-6,11H,3H2,1-2H3,(H,12,13)
• InChIKey: SVJBFKVNUXDLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylsulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(ethylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(ethylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06362462
• PubChem SID: 164296566
• PubChem CID: 2546177

CALCULATED PROPERTIES

• Acid pKa: 3.6264591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5390659
• LogD (pH = 7.4): -2.003212
• Log P: 1.3307649
• Molar Refractivity: 60.1586 cm^3
• Polarizability: 23.457333 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%