1-(4-chlorobenzenesulfonyl)-4-[4-(4-chlorobenzenesulfonyl)phenyl]benzene

• ChemBase ID: 145391
• Molecular Formular: C24H16Cl2O4S2
• Molecular Mass: 503.41744
• Monoisotopic Mass: 501.98670635
• SMILES: c1cc(ccc1c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl)S(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H16Cl2O4S2/c25-19-5-13-23(14-6-19)31(27,28)21-9-1-17(2-10-21)18-3-11-22(12-4-18)32(29,30)24-15-7-20(26)8-16-24/h1-16H
• InChIKey: OZUNPRDEUXITBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-4-[4-(4-chlorobenzenesulfonyl)phenyl]benzene
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)-4-[4-(4-chlorobenzenesulfonyl)phenyl]benzene
• Synonyms: 4,4′-Bis[(4-chlorophenyl)sulfonyl]-1,1′-biphenyl; 联-(4-氯二苯砜)

Database IDs

• CAS Number: 22287-56-5
• MDL Number: MFCD00184229
• PubChem SID: 24867632; 162239597
• PubChem CID: 635646

CALCULATED PROPERTIES

• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.7382298
• LogD (pH = 7.4): 6.7382298
• Log P: 6.7382298
• Molar Refractivity: 127.8682 cm^3
• Polarizability: 53.12547 Å^3

PROPERTIES

Physical Property

• Melting Point: 278-280 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (-C6H4SO2C6H4Cl)2

DETAILS

Sigma Aldrich - 440949

Packaging
100 g in poly bottle