1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone

C20H14N4O9S — CID 86604710

IUPAC1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O8S.C8H8O/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24;1-7(9)8-5-3-2-4-6-8/h1-6H;2-6H,1H3
InChIKeyGWQLLARPSUSFCI-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.36
Rot. Bonds7

About 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone

1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone (PubChem CID 86604710) has the molecular formula C20H14N4O9S and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone
PubChem CID86604710
Molecular FormulaC20H14N4O9S
Molecular Weight486.42 g/mol
Exact Mass486.05
IUPAC Name1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O8S.C8H8O/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24;1-7(9)8-5-3-2-4-6-8/h1-6H;2-6H,1H3
InChIKeyGWQLLARPSUSFCI-UHFFFAOYSA-N
XLogP5.36
TPSA189.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone?
The IUPAC name of 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone (CID 86604710) is 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone.
What is the SMILES notation for 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone?
The canonical SMILES for 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone is CC(=O)c1ccccc1.O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone?
The InChIKey is GWQLLARPSUSFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O8S.C8H8O/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24;1-7(9)8-5-3-2-4-6-8/h1-6H;2-6H,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone?
1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone has a molecular weight of 486.42 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene;1-phenylethanone is sourced from PubChem (CID 86604710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).