3-(dimethylsulfamoyl)-4-methoxybenzoic acid

• ChemBase ID: 17494
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: c1(c(ccc(c1)C(=O)O)OC)S(=O)(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C10H13NO5S/c1-11(2)17(14,15)9-6-7(10(12)13)4-5-8(9)16-3/h4-6H,1-3H3,(H,12,13)
• InChIKey: MQLMCRQJDMMJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-4-methoxybenzoic acid
• Synonyms: 3-Dimethylsulfamoyl-4-methoxy-benzoic acid; 3-[(dimethylamino)sulfonyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06355946
• PubChem SID: 160980801
• PubChem CID: 2492687

CALCULATED PROPERTIES

• Acid pKa: 4.0570183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9282818
• LogD (pH = 7.4): -2.5989177
• Log P: 0.52654034
• Molar Refractivity: 61.7287 cm^3
• Polarizability: 24.262974 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.898

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%