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

• ChemBase ID: 87179
• Molecular Formular: C12H8Cl2O4S4
• Molecular Mass: 415.35552
• Monoisotopic Mass: 413.8682481
• SMILES: S(c1ccc(cc1)S(=O)(=O)Cl)Sc1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)SSc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O4S4/c13-21(15,16)11-5-1-9(2-6-11)19-20-10-3-7-12(8-4-10)22(14,17)18/h1-8H
• InChIKey: VUKZJNCBRXLCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(chlorosulfonyl)phenyl]disulfanyl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-{[4-(chlorosulfonyl)phenyl]disulfanyl}benzenesulfonyl chloride
• Synonyms: Bis(4-chlorosulphonylphenyl)disulphide

Database IDs

• CAS Number: 27738-91-6
• MDL Number: MFCD08445606
• PubChem SID: 162074295
• PubChem CID: 22351639

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.466351
• LogD (pH = 7.4): 4.466351
• Log P: 4.466351
• Molar Refractivity: 90.8486 cm^3
• Polarizability: 38.214943 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true