2-hydroxy-4-methanesulfonamidobenzoic acid

• ChemBase ID: 263953
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: S(=O)(=O)(Nc1cc(c(C(=O)O)cc1)O)C
• Canonical SMILES: OC(=O)c1ccc(cc1O)NS(=O)(=O)C
• InChI: InChI=1S/C8H9NO5S/c1-15(13,14)9-5-2-3-6(8(11)12)7(10)4-5/h2-4,9-10H,1H3,(H,11,12)
• InChIKey: SALQNGMXNANWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 2-hydroxy-4-methanesulfonamidobenzoic acid
• Synonyms: 2-hydroxy-4-methanesulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD06434650
• PubChem SID: 164319863
• PubChem CID: 16770854

CALCULATED PROPERTIES

• Acid pKa: 3.2251697
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9031067
• LogD (pH = 7.4): -3.0900192
• Log P: 0.3504026
• Molar Refractivity: 51.9783 cm^3
• Polarizability: 20.593513 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%