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

• ChemBase ID: 309594
• Molecular Formular: C8H6ClNO3S2
• Molecular Mass: 263.72114
• Monoisotopic Mass: 262.94776274
• SMILES: c1(S(=O)(=O)Cl)cc(sc1C)c1oncc1
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)Cl)c1ccno1
• InChI: InChI=1S/C8H6ClNO3S2/c1-5-8(15(9,11)12)4-7(14-5)6-2-3-10-13-6/h2-4H,1H3
• InChIKey: BNKQSMWYZHDASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15729935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2743287
• LogD (pH = 7.4): 2.2743297
• Log P: 2.2743297
• Molar Refractivity: 58.6541 cm^3
• Polarizability: 23.87629 Å^3
• Polar Surface Area: 60.17 Å^2