sodium 1,2-benzoxazol-3-ylmethanesulfonate

• ChemBase ID: 161248
• Molecular Formular: C8H6NNaO4S
• Molecular Mass: 235.19231
• Monoisotopic Mass: 234.99152296
• SMILES: c1ccc2c(c1)c(no2)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=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/p-1
• InChIKey: QILCHBOPDIODSB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,2-benzoxazol-3-ylmethanesulfonate
• IUPAC Traditional name: sodium 1,2-benzoxazol-3-ylmethanesulfonate
• Synonyms: 1,2-Benzisoxazole-3-methanesulfonic Acid Sodium Salt; 1,2-Benzisoxazole-3-methanesulfonate Sodium Salt

Database IDs

• CAS Number: 73101-64-1
• PubChem SID: 162255383
• PubChem CID: 23674934

CALCULATED PROPERTIES

• Acid pKa: -1.1674978
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.690823
• LogD (pH = 7.4): -1.6908363
• Log P: -0.6823351
• Molar Refractivity: 47.6413 cm^3
• Polarizability: 20.23135 Å^3
• Polar Surface Area: 83.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Powder
• Melting Point: 275°C dec.

Safety Information

• Storage Condition: -20°C Freezer