2,6-dimethoxy-3-sulfamoylbenzoic acid

• ChemBase ID: 247104
• Molecular Formular: C9H11NO6S
• Molecular Mass: 261.25174
• Monoisotopic Mass: 261.03070808
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)OC)OC)N
• Canonical SMILES: COc1ccc(c(c1C(=O)O)OC)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO6S/c1-15-5-3-4-6(17(10,13)14)8(16-2)7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
• InChIKey: CORYOSUAETTXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,6-dimethoxy-3-sulfamoylbenzoic acid
• Synonyms: 2,6-dimethoxy-3-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD07774205
• PubChem SID: 164303014
• PubChem CID: 16777828

CALCULATED PROPERTIES

• Acid pKa: 3.0486479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4965365
• LogD (pH = 7.4): -3.54797
• Log P: -0.07848304
• Molar Refractivity: 58.3985 cm^3
• Polarizability: 23.197176 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%