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

• ChemBase ID: 10291
• Molecular Formular: C12H8Cl2O5S2
• Molecular Mass: 367.22492
• Monoisotopic Mass: 365.91902072
• SMILES: c1c(ccc(c1)Oc1ccc(cc1)S(=O)(=O)Cl)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H
• InChIKey: HJKXLQIPODSWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(chlorosulfonyl)phenoxy]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[4-(chlorosulfonyl)phenoxy]benzenesulfonyl chloride
• Synonyms: (Diphenyl ether)-4,4'-disulfonyl chloride; 4,4'-Oxybis(benzenesulfonyl chloride); 4,4'-Bis(chlorosulfonyl)diphenyl ether; 4,4'-Bis(chlorosulfonyl)diphenyl ether; 4,4'-二(氯磺酰基)二苯醚

Database IDs

• CAS Number: 121-63-1
• EC Number: 204-488-8
• MDL Number: MFCD00024884
• Beilstein Number: 2169540
• PubChem SID: 160973598
• PubChem CID: 8484

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3661392
• LogD (pH = 7.4): 3.3661392
• Log P: 3.3661392
• Molar Refractivity: 80.6872 cm^3
• Polarizability: 32.88793 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C; 124-127°C

Safety Information

• Storage Warning: HYGROSCOPIC, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%; tech. 90%