(5-chloro-1,3-benzoxazol-2-yl)methanesulfonyl chloride

• ChemBase ID: 286304
• Molecular Formular: C8H5Cl2NO3S
• Molecular Mass: 266.1012
• Monoisotopic Mass: 264.93671939
• SMILES: S(=O)(=O)(Cc1nc2c(o1)ccc(c2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H5Cl2NO3S/c9-5-1-2-7-6(3-5)11-8(14-7)4-15(10,12)13/h1-3H,4H2
• InChIKey: QVCBRPOOJFCPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1,3-benzoxazol-2-yl)methanesulfonyl chloride
• IUPAC Traditional name: (5-chloro-1,3-benzoxazol-2-yl)methanesulfonyl chloride
• Synonyms: (5-chloro-1,3-benzoxazol-2-yl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD21602770
• PubChem SID: 180671835
• PubChem CID: 20387961

CALCULATED PROPERTIES

• Acid pKa: 15.316779
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0098941
• LogD (pH = 7.4): 2.0098941
• Log P: 2.0098941
• Molar Refractivity: 55.8841 cm^3
• Polarizability: 23.735472 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.484

Product Information

• Purity: 95%