1-nitro-2-(3-nitrophenyl)sulfonylbenzene

C12H8N2O6S — CID 4034732

IUPAC1-nitro-2-(3-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O6S/c15-13(16)9-4-3-5-10(8-9)21(19,20)12-7-2-1-6-11(12)14(17)18/h1-8H
InChIKeyVUAPECJJZHGQTQ-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.34
Rot. Bonds4

About 1-nitro-2-(3-nitrophenyl)sulfonylbenzene

1-nitro-2-(3-nitrophenyl)sulfonylbenzene (PubChem CID 4034732) has the molecular formula C12H8N2O6S and a molecular weight of 308.27 g/mol. Its IUPAC name is 1-nitro-2-(3-nitrophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-nitro-2-(3-nitrophenyl)sulfonylbenzene
PubChem CID4034732
Molecular FormulaC12H8N2O6S
Molecular Weight308.27 g/mol
Exact Mass308.01
IUPAC Name1-nitro-2-(3-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O6S/c15-13(16)9-4-3-5-10(8-9)21(19,20)12-7-2-1-6-11(12)14(17)18/h1-8H
InChIKeyVUAPECJJZHGQTQ-UHFFFAOYSA-N
XLogP2.34
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
silver 3-nitrobenzenesulfonate
CID 139842266
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
CID 174676669
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
3-nitrobenzenesulfonic acid
CID 7387
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
azane;3-nitrobenzenesulfonic acid
CID 158094440
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
CID 12074215

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(3-nitrophenyl)sulfonylbenzene?
The IUPAC name of 1-nitro-2-(3-nitrophenyl)sulfonylbenzene (CID 4034732) is 1-nitro-2-(3-nitrophenyl)sulfonylbenzene.
What is the SMILES notation for 1-nitro-2-(3-nitrophenyl)sulfonylbenzene?
The canonical SMILES for 1-nitro-2-(3-nitrophenyl)sulfonylbenzene is O=[N+]([O-])c1cccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-2-(3-nitrophenyl)sulfonylbenzene?
The InChIKey is VUAPECJJZHGQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6S/c15-13(16)9-4-3-5-10(8-9)21(19,20)12-7-2-1-6-11(12)14(17)18/h1-8H.
What are the key properties of 1-nitro-2-(3-nitrophenyl)sulfonylbenzene?
1-nitro-2-(3-nitrophenyl)sulfonylbenzene has a molecular weight of 308.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(3-nitrophenyl)sulfonylbenzene is sourced from PubChem (CID 4034732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).