2-methyl-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 275976
• Molecular Formular: C8H6ClNO3S
• Molecular Mass: 231.65614
• Monoisotopic Mass: 230.97569174
• SMILES: S(=O)(=O)(c1cc2oc(nc2cc1)C)Cl
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO3S/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
• InChIKey: NHBYTQPVOGBVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 2-methyl-1,3-benzoxazole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200560
• PubChem SID: 164331886
• PubChem CID: 54593942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3892307
• LogD (pH = 7.4): 1.3892331
• Log P: 1.3892331
• Molar Refractivity: 51.358 cm^3
• Polarizability: 21.68263 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.288

Product Information

• Purity: 95%