(2H4)-1,2-benzoxazol-3-ylmethanesulfonyl chloride

• ChemBase ID: 161265
• Molecular Formular: C8H6ClNO3S
• Molecular Mass: 231.65614
• Monoisotopic Mass: 230.97569174
• SMILES: c1ccc2c(c1)c(no2)CS(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C8H6ClNO3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2
• InChIKey: ZREYTLWEJMYKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)-1,2-benzoxazol-3-ylmethanesulfonyl chloride
• IUPAC Traditional name: (^2H₄)-1,2-benzoxazol-3-ylmethanesulfonyl chloride
• Synonyms: 1,2-Benzisoxazole-(4,5,6,7-tetradeutero)-3-methanesulfonylchloride; 1,2-Benzisoxazole-3-methanesulfonylchloride-d4; Benzo[d]isoxazol-3-yl-methanesulfonyl-d4 Chloride

Database IDs

• CAS Number: 1189428-60-1
• PubChem SID: 162255400
• PubChem CID: 45038202

CALCULATED PROPERTIES

• Acid pKa: 15.330835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4509586
• LogD (pH = 7.4): 1.4509587
• Log P: 1.4509587
• Molar Refractivity: 52.3347 cm^3
• Polarizability: 21.813248 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true