4-chloro-1-[(4-chloro-2-nitrophenyl)disulfanyl]-2-nitrobenzene

• ChemBase ID: 79810
• Molecular Formular: C12H6Cl2N2O4S2
• Molecular Mass: 377.22304
• Monoisotopic Mass: 375.91460404
• SMILES: [N+](=O)(c1cc(ccc1SSc1ccc(cc1[N+](=O)[O-])Cl)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])SSc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H6Cl2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H
• InChIKey: DESADCWXGJLRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[(4-chloro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
• IUPAC Traditional name: 4-chloro-1-[(4-chloro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
• Synonyms: bis(2-NITRO-4-CHLOROPHENYL)DISULFIDE; di(4-chloro-2-nitrophenyl) disulphide

Database IDs

• CAS Number: 2050-66-0
• MDL Number: MFCD00047692
• PubChem SID: 162044573
• PubChem CID: 74907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.661803
• LogD (pH = 7.4): 5.661803
• Log P: 5.661803
• Molar Refractivity: 86.7192 cm^3
• Polarizability: 33.70635 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224511

MP Biomedicals Rare Chemical collection