2-chloro-5-methanesulfonylthiophene

• ChemBase ID: 244845
• Molecular Formular: C5H5ClO2S2
• Molecular Mass: 196.675
• Monoisotopic Mass: 195.94194908
• SMILES: c1(S(=O)(=O)C)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)C
• InChI: InChI=1S/C5H5ClO2S2/c1-10(7,8)5-3-2-4(6)9-5/h2-3H,1H3
• InChIKey: QDAMGAJPTWMCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonylthiophene
• IUPAC Traditional name: 2-chloro-5-methanesulfonylthiophene
• Synonyms: 2-chloro-5-methanesulfonylthiophene

Database IDs

• MDL Number: MFCD22741262
• PubChem SID: 164300755
• PubChem CID: 21340881

CALCULATED PROPERTIES

• Acid pKa: 19.461933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5300329
• LogD (pH = 7.4): 1.5300329
• Log P: 1.5300329
• Molar Refractivity: 40.292 cm^3
• Polarizability: 17.08174 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%