3-(diethylsulfamoyl)-4-methoxybenzoic acid

• ChemBase ID: 236595
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1OC)C(=O)O)CC
• InChI: InChI=1S/C12H17NO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8H,4-5H2,1-3H3,(H,14,15)
• InChIKey: AJIWPCKBPCFECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00760909
• PubChem SID: 164292505
• PubChem CID: 794499

CALCULATED PROPERTIES

• Acid pKa: 4.0568256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21485016
• LogD (pH = 7.4): -1.8854184
• Log P: 1.2401563
• Molar Refractivity: 71.2259 cm^3
• Polarizability: 27.90865 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%