2-hydroxy-5-sulfamoylbenzoic acid

• ChemBase ID: 265697
• Molecular Formular: C7H7NO5S
• Molecular Mass: 217.19918
• Monoisotopic Mass: 217.00449333
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)O)N
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)N
• InChI: InChI=1S/C7H7NO5S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)(H2,8,12,13)
• InChIKey: WKQMYKUTVQZUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-hydroxy-5-sulfamoylbenzoic acid
• Synonyms: 2-hydroxy-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD03470837
• PubChem SID: 164321607
• PubChem CID: 7731270

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.930814
• Log P: 0.58329415
• Molar Refractivity: 47.453 cm^3
• Polarizability: 18.75532 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.4373288
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3522117

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%