1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene

C12H8N2O8S2 — CID 54533031

IUPAC1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O8S2/c15-13(16)9-5-1-3-7-11(9)23(19,20)24(21,22)12-8-4-2-6-10(12)14(17)18/h1-8H
InChIKeyYXWAEANMUYIYNJ-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.67
Rot. Bonds5

About 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene

1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene (PubChem CID 54533031) has the molecular formula C12H8N2O8S2 and a molecular weight of 372.34 g/mol. Its IUPAC name is 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene.

Molecular Properties

Compound Name1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
PubChem CID54533031
Molecular FormulaC12H8N2O8S2
Molecular Weight372.34 g/mol
Exact Mass371.97
IUPAC Name1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O8S2/c15-13(16)9-5-1-3-7-11(9)23(19,20)24(21,22)12-8-4-2-6-10(12)14(17)18/h1-8H
InChIKeyYXWAEANMUYIYNJ-UHFFFAOYSA-N
XLogP1.67
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
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CID 143845795
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CID 169307604
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
dimethylsulfonio-(2-nitrophenyl)sulfonylazanide
CID 177427762
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
azanide;1,2-dinitrobenzene;platinum
CID 158959684
(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide
CID 135073989

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene?
The IUPAC name of 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene (CID 54533031) is 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene.
What is the SMILES notation for 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene?
The canonical SMILES for 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene is O=[N+]([O-])c1ccccc1S(=O)(=O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene?
The InChIKey is YXWAEANMUYIYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O8S2/c15-13(16)9-5-1-3-7-11(9)23(19,20)24(21,22)12-8-4-2-6-10(12)14(17)18/h1-8H.
What are the key properties of 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene?
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene has a molecular weight of 372.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene is sourced from PubChem (CID 54533031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).