3,4-dimethylthiophene-2-sulfonyl chloride

• ChemBase ID: 287700
• Molecular Formular: C6H7ClO2S2
• Molecular Mass: 210.70158
• Monoisotopic Mass: 209.95759914
• SMILES: O=S(=O)(c1c(C)c(C)cs1)Cl
• Canonical SMILES: Cc1csc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClO2S2/c1-4-3-10-6(5(4)2)11(7,8)9/h3H,1-2H3
• InChIKey: CLMZIQOQEGJERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 3,4-dimethylthiophene-2-sulfonyl chloride
• Synonyms: 3,4-Dimethylthiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 1227608-07-2
• PubChem SID: 180673231
• PubChem CID: 20801659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8928297
• LogD (pH = 7.4): 2.8928297
• Log P: 2.8928297
• Molar Refractivity: 46.6003 cm^3
• Polarizability: 18.6961 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%