methyl 2-hydroxy-5-sulfamoylbenzoate

• ChemBase ID: 258606
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)c(cc1)O)N
• Canonical SMILES: COC(=O)c1cc(ccc1O)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO5S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4,10H,1H3,(H2,9,12,13)
• InChIKey: UXIOLQXYYAZTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-sulfamoylbenzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-sulfamoylbenzoate
• Synonyms: methyl 2-hydroxy-5-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD11838796
• PubChem SID: 164314516
• PubChem CID: 14266941

CALCULATED PROPERTIES

• Acid pKa: 8.580295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9288317
• LogD (pH = 7.4): 0.9017513
• Log P: 0.92918825
• Molar Refractivity: 52.2221 cm^3
• Polarizability: 20.796705 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%