4-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase ID: 124428
• Molecular Formular: C8H6ClNO3S2
• Molecular Mass: 263.72114
• Monoisotopic Mass: 262.94776274
• SMILES: S(=O)(=O)(c1cc(c2onc(c2)C)cs1)Cl
• Canonical SMILES: Cc1noc(c1)c1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO3S2/c1-5-2-7(13-10-5)6-3-8(14-4-6)15(9,11)12/h2-4H,1H3
• InChIKey: YEFOVEDTGMUORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• Synonyms: 4-(3-methylisoxazol-5-yl)thiophene-2-sulfonyl chloride

Database IDs

• PubChem SID: 162218781
• PubChem CID: 51051989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9291096
• LogD (pH = 7.4): 1.9291285
• Log P: 1.9291288
• Molar Refractivity: 57.5651 cm^3
• Polarizability: 23.879168 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true