4-methoxy-3-sulfamoylbenzoic acid

• ChemBase ID: 17496
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: c1(c(ccc(c1)C(=O)O)OC)S(=O)(=O)N
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)C(=O)O
• InChI: InChI=1S/C8H9NO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)
• InChIKey: CKCJWLSXMXMIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 4-methoxy-3-sulfamoylbenzoic acid
• Synonyms: 4-Methoxy-3-sulfamoyl-benzoic acid; 3-(aminosulfonyl)-4-methoxybenzoic acid

Database IDs

• CAS Number: 20532-06-3
• MDL Number: MFCD06355949
• PubChem SID: 160980803
• PubChem CID: 2492699

CALCULATED PROPERTIES

• Acid pKa: 4.0587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3740445
• LogD (pH = 7.4): -3.047036
• Log P: 0.07918823
• Molar Refractivity: 51.9353 cm^3
• Polarizability: 20.63044 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 0.056

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%