2-phenylbenzene-1-sulfonyl chloride

• ChemBase ID: 76251
• Molecular Formular: C12H9ClO2S
• Molecular Mass: 252.71666
• Monoisotopic Mass: 252.00117821
• SMILES: S(=O)(=O)(c1ccccc1c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C12H9ClO2S/c13-16(14,15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: RENKNADFNRIRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-phenylbenzenesulfonyl chloride
• Synonyms: 2-Phenylbenzenesulphonyl chloride; Biphenyl-2-sulphonyl chloride; 1,1'-biphenyl-2-sulfonyl chloride

Database IDs

• CAS Number: 2688-90-6
• MDL Number: MFCD02246591
• PubChem SID: 162041158
• PubChem CID: 2756680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5667741
• LogD (pH = 7.4): 3.5667741
• Log P: 3.5667741
• Molar Refractivity: 65.3884 cm^3
• Polarizability: 27.287832 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.058

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%