2,4-dinitro-1-(trinitromethylsulfonyl)benzene

C7H3N5O12S — CID 71443667

IUPAC2,4-dinitro-1-(trinitromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H3N5O12S/c13-8(14)4-1-2-6(5(3-4)9(15)16)25(23,24)7(10(17)18,11(19)20)12(21)22/h1-3H
InChIKeyYDTZOQAHUZTNDA-UHFFFAOYSA-N
MW381.19 g/mol
LogP-0.28
Rot. Bonds7

About 2,4-dinitro-1-(trinitromethylsulfonyl)benzene

2,4-dinitro-1-(trinitromethylsulfonyl)benzene (PubChem CID 71443667) has the molecular formula C7H3N5O12S and a molecular weight of 381.19 g/mol. Its IUPAC name is 2,4-dinitro-1-(trinitromethylsulfonyl)benzene.

Molecular Properties

Compound Name2,4-dinitro-1-(trinitromethylsulfonyl)benzene
PubChem CID71443667
Molecular FormulaC7H3N5O12S
Molecular Weight381.19 g/mol
Exact Mass380.95
IUPAC Name2,4-dinitro-1-(trinitromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H3N5O12S/c13-8(14)4-1-2-6(5(3-4)9(15)16)25(23,24)7(10(17)18,11(19)20)12(21)22/h1-3H
InChIKeyYDTZOQAHUZTNDA-UHFFFAOYSA-N
XLogP-0.28
TPSA249.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
CID 20741124
1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
CID 5382603
2,4-dinitroaniline;sulfuric acid
CID 174852217
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-(trinitromethylsulfonyl)benzene?
The IUPAC name of 2,4-dinitro-1-(trinitromethylsulfonyl)benzene (CID 71443667) is 2,4-dinitro-1-(trinitromethylsulfonyl)benzene.
What is the SMILES notation for 2,4-dinitro-1-(trinitromethylsulfonyl)benzene?
The canonical SMILES for 2,4-dinitro-1-(trinitromethylsulfonyl)benzene is O=[N+]([O-])c1ccc(S(=O)(=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-1-(trinitromethylsulfonyl)benzene?
The InChIKey is YDTZOQAHUZTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N5O12S/c13-8(14)4-1-2-6(5(3-4)9(15)16)25(23,24)7(10(17)18,11(19)20)12(21)22/h1-3H.
What are the key properties of 2,4-dinitro-1-(trinitromethylsulfonyl)benzene?
2,4-dinitro-1-(trinitromethylsulfonyl)benzene has a molecular weight of 381.19 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-(trinitromethylsulfonyl)benzene is sourced from PubChem (CID 71443667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).