2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene

C12H7N3O8S — CID 611987

IUPAC2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7N3O8S/c16-13(17)8-1-4-10(5-2-8)24(22,23)12-6-3-9(14(18)19)7-11(12)15(20)21/h1-7H
InChIKeyNDYLISSAVOGESH-UHFFFAOYSA-N
MW353.27 g/mol
LogP2.24
Rot. Bonds5

About 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene

2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene (PubChem CID 611987) has the molecular formula C12H7N3O8S and a molecular weight of 353.27 g/mol. Its IUPAC name is 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene.

Molecular Properties

Compound Name2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
PubChem CID611987
Molecular FormulaC12H7N3O8S
Molecular Weight353.27 g/mol
Exact Mass353.00
IUPAC Name2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7N3O8S/c16-13(17)8-1-4-10(5-2-8)24(22,23)12-6-3-9(14(18)19)7-11(12)15(20)21/h1-7H
InChIKeyNDYLISSAVOGESH-UHFFFAOYSA-N
XLogP2.24
TPSA163.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene
CID 2801604
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
4-(4-hydroxy-2-nitrophenyl)sulfonyl-3-nitrophenol
CID 19786005

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene?
The IUPAC name of 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene (CID 611987) is 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene.
What is the SMILES notation for 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene?
The canonical SMILES for 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene is O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene?
The InChIKey is NDYLISSAVOGESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O8S/c16-13(17)8-1-4-10(5-2-8)24(22,23)12-6-3-9(14(18)19)7-11(12)15(20)21/h1-7H.
What are the key properties of 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene?
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene has a molecular weight of 353.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene is sourced from PubChem (CID 611987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).