3-(thiophen-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 284450
• Molecular Formular: C10H7ClO2S2
• Molecular Mass: 258.74438
• Monoisotopic Mass: 257.95759914
• SMILES: S(=O)(=O)(c1cc(c2sccc2)ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc(c1)c1cccs1
• InChI: InChI=1S/C10H7ClO2S2/c11-15(12,13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H
• InChIKey: PLCXMUHRZXDKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(thiophen-2-yl)benzenesulfonyl chloride
• Synonyms: 3-(thiophen-2-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16830984
• PubChem SID: 180669981
• PubChem CID: 54595985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3439221
• LogD (pH = 7.4): 3.3439221
• Log P: 3.3439221
• Molar Refractivity: 62.2783 cm^3
• Polarizability: 25.954165 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.914

Product Information

• Purity: 95%