2,3-dimethoxy-5-sulfamoylbenzoic acid

• ChemBase ID: 294161
• Molecular Formular: C9H11NO6S
• Molecular Mass: 261.25174
• Monoisotopic Mass: 261.03070808
• SMILES: O=C(O)c1cc(S(=O)(=O)N)cc(OC)c1OC
• Canonical SMILES: COc1c(OC)cc(cc1C(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
• InChIKey: YEVQOPOKMKTXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-5-sulfamoylbenzoic acid
• Synonyms: 2,3-Dimethoxy-5-sulfamoylbenzoic acid

Database IDs

• CAS Number: 66644-80-2
• MDL Number: MFCD01317561
• PubChem SID: 180679692
• PubChem CID: 3017698

CALCULATED PROPERTIES

• Acid pKa: 3.139975
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4119575
• LogD (pH = 7.4): -3.5343304
• Log P: -0.07848304
• Molar Refractivity: 58.3985 cm^3
• Polarizability: 23.194124 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%