sodium (1,2-benzoxazol-3-yl)methanesulfonamide

• ChemBase ID: 798458
• Molecular Formular: C8H8N2NaO3S+
• Molecular Mass: 235.21549
• Monoisotopic Mass: 235.01533241
• SMILES: [Na+].C(S(=O)(=O)N)c1noc2c1cccc2
• Canonical SMILES: NS(=O)(=O)Cc1noc2c1cccc2.[Na+]
• InChI: InChI=1S/C8H8N2O3S.Na/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;/h1-4H,5H2,(H2,9,11,12);/q;+1
• InChIKey: QVADSMGRZHVGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,2-benzoxazol-3-yl)methanesulfonamide
• IUPAC Traditional name: sodium zonisamide
• Synonyms: 1,2-benzisoxazole-3-methanesulfonamide sodium salt

Database IDs

• CAS Number: 68291-98-5

CALCULATED PROPERTIES

• Acid pKa: 9.83594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11066865
• LogD (pH = 7.4): 0.10927917
• Log P: 0.11068642
• Molar Refractivity: 50.2984 cm^3
• Polarizability: 21.011 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%