2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonyl chloride

• ChemBase ID: 309667
• Molecular Formular: C9H8ClNO3S2
• Molecular Mass: 277.74772
• Monoisotopic Mass: 276.9634128
• SMILES: c1(S(=O)(=O)Cl)cc(c2onc(c2)C)sc1C
• Canonical SMILES: Cc1noc(c1)c1sc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H8ClNO3S2/c1-5-3-7(14-11-5)8-4-9(6(2)15-8)16(10,12)13/h3-4H,1-2H3
• InChIKey: RKMYNUROVBYJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonyl chloride
• Synonyms: 2-methyl-5-(3-methyl-5-isoxazolyl)-3-thiophenesulfonyl chloride

Database IDs

• MDL Number: MFCD15729936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4056897
• LogD (pH = 7.4): 2.4056997
• Log P: 2.4056997
• Molar Refractivity: 63.2456 cm^3
• Polarizability: 25.622334 Å^3
• Polar Surface Area: 60.17 Å^2