2,4-Dinitro-1-[(4-nitrophenyl)methylsulfinyl]benzene

HCID 351850

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Basic information

CAS: 1046-79-3
Standard SMILES: O=[N+]([O-])c1ccc(CS(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: WPWUODKDLNQVBS-UHFFFAOYSA-N
Molecular formula: C13H9N3O7S
Average molar mass: 351.29 g/mol
Monoisotopic mass: 351.01612081

Names & identifiers

Preferred name: 2,4-Dinitro-1-[(4-nitrophenyl)methylsulfinyl]benzene
IUPAC: 2,4-dinitro-1-[(4-nitrophenyl)methylsulfinyl]benzene

Names & synonyms

1046-79-32,4-dinitro-1-[(4-nitrophenyl)methylsulfinyl]benzeneNSC523867DTXSID80326078NSC-523867DS-006778Benzene,2,4-dinitro-1-[[(4-nitrophenyl)methyl]sulfinyl]-2,4-DINITRO-1-[(4-NITROPHENYL)METHANESULFINYL]BENZENE

Database identifiers

CAS: 1046-79-3
PubChem CID: 351850
DTXSID: DTXSID80326078

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 174 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 519

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