4-(dimethyl-1,2-oxazol-4-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 309538
• Molecular Formular: C11H10ClNO3S
• Molecular Mass: 271.72
• Monoisotopic Mass: 271.00699187
• SMILES: S(=O)(=O)(c1ccc(c2c(onc2C)C)cc1)Cl
• Canonical SMILES: Cc1onc(c1c1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H10ClNO3S/c1-7-11(8(2)16-13-7)9-3-5-10(6-4-9)17(12,14)15/h3-6H,1-2H3
• InChIKey: QJYNNCTYXNVRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,2-oxazol-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(dimethyl-1,2-oxazol-4-yl)benzenesulfonyl chloride
• Synonyms: 4-(3,5-dimethyl-4-isoxazolyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD16340726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2622159
• LogD (pH = 7.4): 2.2622507
• Log P: 2.2622511
• Molar Refractivity: 66.5716 cm^3
• Polarizability: 26.838167 Å^3
• Polar Surface Area: 60.17 Å^2