4-[4-(chlorosulfonyl)phenyl]benzene-1-sulfonyl chloride

• ChemBase ID: 75242
• Molecular Formular: C12H8Cl2O4S2
• Molecular Mass: 351.22552
• Monoisotopic Mass: 349.9241061
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O4S2/c13-19(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(14,17)18/h1-8H
• InChIKey: OTFAWEIFBPUXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(chlorosulfonyl)phenyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[4-(chlorosulfonyl)phenyl]benzenesulfonyl chloride
• Synonyms: 4,4'-Bis(chlorosulphonyl)biphenyl; Biphenyl-4,4'-disulphonyl chloride; Biphenyl-4,4′-disulfonyl chloride; 联苯-4,4′-二磺酰氯

Database IDs

• CAS Number: 3406-84-6
• EC Number: 222-293-6
• MDL Number: MFCD00007447
• Beilstein Number: 2222668
• PubChem SID: 162040160; 24847628
• PubChem CID: 76950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5130773
• LogD (pH = 7.4): 3.5130773
• Log P: 3.5130773
• Molar Refractivity: 79.5826 cm^3
• Polarizability: 33.377224 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208 °C(lit.); 205-208°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClSO2C6H4C6H4SO2Cl

DETAILS

Sigma Aldrich - 124818

Packaging
25 g in glass bottle