3-(diethylsulfamoyl)-4-methylbenzoic acid

• ChemBase ID: 232646
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)C(=O)O)CC
• InChI: InChI=1S/C12H17NO4S/c1-4-13(5-2)18(16,17)11-8-10(12(14)15)7-6-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,15)
• InChIKey: GAJSSAJVKXGWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylsulfamoyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(diethylsulfamoyl)-4-methylbenzoic acid
• Synonyms: 3-[(diethylamino)sulfonyl]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD00625728
• PubChem SID: 164288556
• PubChem CID: 767891

CALCULATED PROPERTIES

• Acid pKa: 3.974582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.377349
• LogD (pH = 7.4): -1.2622182
• Log P: 1.9112489
• Molar Refractivity: 69.8039 cm^3
• Polarizability: 27.112587 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%