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

• ChemBase ID: 104333
• Molecular Formular: C13H10Cl2O4S2
• Molecular Mass: 365.2521
• Monoisotopic Mass: 363.93975616
• SMILES: ClS(=O)(=O)c1ccc(Cc2ccc(cc2)S(=O)(=O)Cl)cc1
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Cc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H10Cl2O4S2/c14-20(16,17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21(15,18)19/h1-8H,9H2
• InChIKey: YKMMQCFZCFAHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(chlorosulfonyl)phenyl]methyl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-{[4-(chlorosulfonyl)phenyl]methyl}benzenesulfonyl chloride
• Synonyms: Diphenylmethane-4,4′-disulfonyl chloride; 4,4′-Methylenebis(benzenesulfonyl chloride); 4,4'-METHYLENE-bis(BENZENESULFONYL CHLORIDE); 二苯基甲烷-4,4′-二磺酰氯; 4,4′-亚甲基双(苯磺酰氯)

Database IDs

• CAS Number: 3119-64-0
• MDL Number: MFCD00012363
• PubChem SID: 162091663; 24858539
• PubChem CID: 3368486

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.957646
• LogD (pH = 7.4): 3.957646
• Log P: 3.957646
• Molar Refractivity: 84.1836 cm^3
• Polarizability: 33.848705 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH2(C6H4SO2Cl)2

DETAILS

MP Biomedicals - 02155525

(Diphenylmethane-4,4'-disulfonylchloride) Purity: 97%

Sigma Aldrich - 306835

Packaging
1 g in glass bottle