5-(dimethylsulfamoyl)-2-methoxybenzoic acid

• ChemBase ID: 124318
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13NO5S/c1-11(2)17(14,15)7-4-5-9(16-3)8(6-7)10(12)13/h4-6H,1-3H3,(H,12,13)
• InChIKey: HJMBACRULXCTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-methoxybenzoic acid
• Synonyms: 5-(N,N-dimethylsulfamoyl)-2-methoxybenzoic acid

Database IDs

• PubChem SID: 162218671
• PubChem CID: 13576895

CALCULATED PROPERTIES

• Acid pKa: 3.3736095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5862479
• LogD (pH = 7.4): -2.882896
• Log P: 0.52654034
• Molar Refractivity: 61.7287 cm^3
• Polarizability: 24.262499 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true