2,5-dimethylthiophene-3-sulfonyl chloride

• ChemBase ID: 83126
• Molecular Formular: C6H7ClO2S2
• Molecular Mass: 210.70158
• Monoisotopic Mass: 209.95759914
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)Cl
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H7ClO2S2/c1-4-3-6(5(2)10-4)11(7,8)9/h3H,1-2H3
• InChIKey: CMTPCYKEUFDVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylthiophene-3-sulfonyl chloride
• IUPAC Traditional name: 2,5-dimethylthiophene-3-sulfonyl chloride
• Synonyms: 2,5-dimethyl-3-thiophenesulfonyl chloride; 2,5-Dimethylthiophene-3-sulphonyl chloride; 2,5-dimethylthiophene-3-sulfonyl chloride

Database IDs

• CAS Number: 97272-04-3
• MDL Number: MFCD03086201
• PubChem SID: 162070245
• PubChem CID: 2779650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9917123
• LogD (pH = 7.4): 2.9917123
• Log P: 2.9917123
• Molar Refractivity: 47.4706 cm^3
• Polarizability: 18.696833 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C; 198 - 200°C
• Hydrophobicity(logP): 0.814

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%; 98%