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

• ChemBase ID: 124758
• Molecular Formular: C9H8ClNO3S2
• Molecular Mass: 277.74772
• Monoisotopic Mass: 276.9634128
• SMILES: S(=O)(=O)(c1sc(c2c(c(no2)C)C)cc1)Cl
• Canonical SMILES: Cc1noc(c1C)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S2/c1-5-6(2)11-14-9(5)7-3-4-8(15-7)16(10,12)13/h3-4H,1-2H3
• InChIKey: ZKYVRFMQSGQKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethyl-1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(dimethyl-1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• Synonyms: 5-(3,4-dimethylisoxazol-5-yl)thiophene-2-sulfonyl chloride; 5-(3,4-dimethyl-5-isoxazolyl)-2-thiophenesulfonyl chloride

Database IDs

• MDL Number: MFCD15729905
• PubChem SID: 162219111
• PubChem CID: 52997037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4392483
• LogD (pH = 7.4): 2.4392562
• Log P: 2.4392562
• Molar Refractivity: 62.3904 cm^3
• Polarizability: 25.633121 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true