3-methylthiophene-2-sulfonyl chloride

• ChemBase ID: 279282
• Molecular Formular: C5H5ClO2S2
• Molecular Mass: 196.675
• Monoisotopic Mass: 195.94194908
• SMILES: S(=O)(=O)(c1c(ccs1)C)Cl
• Canonical SMILES: Cc1ccsc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H5ClO2S2/c1-4-2-3-9-5(4)10(6,7)8/h2-3H,1H3
• InChIKey: RXFIISJOFYQYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 3-methylthiophene-2-sulfonyl chloride
• Synonyms: 3-methylthiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 61714-76-9
• MDL Number: MFCD09864262
• PubChem SID: 164335192
• PubChem CID: 13425713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3794081
• LogD (pH = 7.4): 2.3794081
• Log P: 2.3794081
• Molar Refractivity: 41.5591 cm^3
• Polarizability: 16.961054 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.315

Product Information

• Purity: 95%