2-methanesulfonylthiophene

• ChemBase ID: 244844
• Molecular Formular: C5H6O2S2
• Molecular Mass: 162.22994
• Monoisotopic Mass: 161.98092143
• SMILES: S(=O)(=O)(c1sccc1)C
• Canonical SMILES: CS(=O)(=O)c1cccs1
• InChI: InChI=1S/C5H6O2S2/c1-9(6,7)5-3-2-4-8-5/h2-4H,1H3
• InChIKey: BNYLGFINMVZZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylthiophene
• IUPAC Traditional name: thiophene, 2-(methylsulfonyl)-
• Synonyms: 2-methanesulfonylthiophene; 2-(Methanesulfonyl)thiophene; Methyl 2-thienyl sulfone; 2-(Methylsulfonyl)thiophene; 2-甲基磺酰噻吩

Database IDs

• CAS Number: 38695-60-2
• MDL Number: MFCD00052826
• PubChem SID: 164300754
• PubChem CID: 707933

CALCULATED PROPERTIES

• Acid pKa: 19.468155
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7599923
• LogD (pH = 7.4): 0.7599923
• Log P: 0.7599923
• Molar Refractivity: 36.3273 cm^3
• Polarizability: 15.063803 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C; 46-49°C
• Hydrophobicity(logP): 0.342

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%