3-(benzenesulfonyl)thiophene

• ChemBase ID: 82658
• Molecular Formular: C10H8O2S2
• Molecular Mass: 224.29932
• Monoisotopic Mass: 223.9965715
• SMILES: S(=O)(=O)(c1cscc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1cscc1)c1ccccc1
• InChI: InChI=1S/C10H8O2S2/c11-14(12,10-6-7-13-8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: LGGLKPFTYFIQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)thiophene
• IUPAC Traditional name: 3-(benzenesulfonyl)thiophene
• Synonyms: 3-(phenylsulphonyl)thiophene; 3-(Benzenesulfonyl)thiophene; Phenyl 3-thienyl ketone; 3-(Phenylsulfonyl)thiophene; 3-(苯磺酰基)噻吩

Database IDs

• CAS Number: 16718-05-1
• MDL Number: MFCD00052136
• PubChem SID: 162069777
• PubChem CID: 519297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7085223
• LogD (pH = 7.4): 2.7085223
• Log P: 2.7085223
• Molar Refractivity: 56.696 cm^3
• Polarizability: 23.064081 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%