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

C20H14N4O11S — CID 87931041

IUPAC1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O10S.C8H8O/c17-13(18)7-1-3-11(9(5-7)15(21)22)27(25,26)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
InChIKeyRGKZPSONGHOMGI-UHFFFAOYSA-N
MW518.42 g/mol
LogP4.04
Rot. Bonds7

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

1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone (PubChem CID 87931041) has the molecular formula C20H14N4O11S and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
PubChem CID87931041
Molecular FormulaC20H14N4O11S
Molecular Weight518.42 g/mol
Exact Mass518.04
IUPAC Name1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
SMILESCC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O10S.C8H8O/c17-13(18)7-1-3-11(9(5-7)15(21)22)27(25,26)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
InChIKeyRGKZPSONGHOMGI-UHFFFAOYSA-N
XLogP4.04
TPSA223.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Related Compounds

2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
nitromethane;1-phenylethanone
CID 91277497
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
lithium 1-phenylethanone
CID 22269591
4-(4-hydroxy-2-nitrophenyl)sulfonyl-3-nitrophenol
CID 19786005
benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
CID 174336882

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone?
The IUPAC name of 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone (CID 87931041) is 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone.
What is the SMILES notation for 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone?
The canonical SMILES for 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone is CC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone?
The InChIKey is RGKZPSONGHOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O10S.C8H8O/c17-13(18)7-1-3-11(9(5-7)15(21)22)27(25,26)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)sulfonyl-2,4-dinitrobenzene;1-phenylethanone?
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone has a molecular weight of 518.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone is sourced from PubChem (CID 87931041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).