1,2-benzoxazole-5-sulfonyl chloride

• ChemBase ID: 810687
• Molecular Formular: C7H4ClNO3S
• Molecular Mass: 217.62956
• Monoisotopic Mass: 216.96004167
• SMILES: c12oncc1cc(cc2)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)cno2
• InChI: InChI=1S/C7H4ClNO3S/c8-13(10,11)6-1-2-7-5(3-6)4-9-12-7/h1-4H
• InChIKey: VOTYKHCJXKHHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazole-5-sulfonyl chloride
• IUPAC Traditional name: 1,2-benzoxazole-5-sulfonyl chloride
• Synonyms: 1,2-BENZISOXAZOLE-5-SULFONYL CHLORIDE

Database IDs

• CAS Number: 16331-62-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3029721
• LogD (pH = 7.4): 1.3029721
• Log P: 1.3029721
• Molar Refractivity: 48.0219 cm^3
• Polarizability: 19.936678 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%