4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene

C12H6F2N2O6S — CID 88833169

IUPAC4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C12H6F2N2O6S/c13-7-1-4-12(11(5-7)16(19)20)23(21,22)8-2-3-9(14)10(6-8)15(17)18/h1-6H
InChIKeyZLXGWNWIVPJOGX-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.61
Rot. Bonds4

About 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene

4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene (PubChem CID 88833169) has the molecular formula C12H6F2N2O6S and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
PubChem CID88833169
Molecular FormulaC12H6F2N2O6S
Molecular Weight344.25 g/mol
Exact Mass343.99
IUPAC Name4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C12H6F2N2O6S/c13-7-1-4-12(11(5-7)16(19)20)23(21,22)8-2-3-9(14)10(6-8)15(17)18/h1-6H
InChIKeyZLXGWNWIVPJOGX-UHFFFAOYSA-N
XLogP2.61
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.61
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

4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
CID 12074215
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212400
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
N-(2-chloro-4-fluorophenyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 17405978
N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43246366
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
N-(2-aminocyclopropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43596896

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The IUPAC name of 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene (CID 88833169) is 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene.
What is the SMILES notation for 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The canonical SMILES for 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene is O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])ccc1F.
What is the InChIKey of 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The InChIKey is ZLXGWNWIVPJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O6S/c13-7-1-4-12(11(5-7)16(19)20)23(21,22)8-2-3-9(14)10(6-8)15(17)18/h1-6H.
What are the key properties of 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene has a molecular weight of 344.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene is sourced from PubChem (CID 88833169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).