sodium (1,2-benzoxazol-3-yl)methanesulfonic acid

• ChemBase ID: 798461
• Molecular Formular: C8H7NNaO4S+
• Molecular Mass: 236.20025
• Monoisotopic Mass: 235.99934799
• SMILES: [Na+].C(S(=O)(=O)O)c1noc2c1cccc2
• Canonical SMILES: OS(=O)(=O)Cc1noc2c1cccc2.[Na+]
• InChI: InChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12);/q;+1
• InChIKey: QILCHBOPDIODSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,2-benzoxazol-3-yl)methanesulfonic acid
• IUPAC Traditional name: sodium 1,2-benzoxazol-3-ylmethanesulfonic acid
• Synonyms: 1,2-benzisoxazole-3-methanesulfonic acid sodium salt

Database IDs

• CAS Number: 73101-64-1

CALCULATED PROPERTIES

• Acid pKa: -1.1597685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.690823
• LogD (pH = 7.4): -1.6908363
• Log P: -0.6828073
• Molar Refractivity: 48.763 cm^3
• Polarizability: 20.345001 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%