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

C12H6F2N2O6S — CID 9398

IUPAC1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKeyKHAWDEWNXJIVCJ-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.61
Rot. Bonds4

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

1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene (PubChem CID 9398) has the molecular formula C12H6F2N2O6S and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
PubChem CID9398
Molecular FormulaC12H6F2N2O6S
Molecular Weight344.25 g/mol
Exact Mass343.99
IUPAC Name1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKeyKHAWDEWNXJIVCJ-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

Benzene, 1,1'-thiobis[4-nitro-
CID 14655
Benzene, 1,1'-sulfonylbis(3-nitro-
CID 71050
Bis(4-nitrophenyl) sulphone
CID 70871
2-Nitrophenyl phenyl sulfone
CID 64984
Bis(2-nitrophenyl)sulfone
CID 365388
4-((4-Nitrophenyl)sulfonyl)benzenamine
CID 74762
3-Nitrobenzenesulfonyl chloride
CID 8476
1,1'-Sulfinylbis(4-nitrobenzene)
CID 96633
4-Nitrophenyl phenyl sulfone
CID 96708
1-Nitro-4-trifluoromethanesulfonylbenzene
CID 604099
Benzenesulfonyl fluoride, 3-nitro-
CID 67683
3-Nitrobenzenesulfonanilide
CID 120051

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The IUPAC name of 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene (CID 9398) is 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The canonical SMILES for 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene is O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F.
What is the InChIKey of 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The InChIKey is KHAWDEWNXJIVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H.
What are the key properties of 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene?
1-fluoro-4-(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 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene is sourced from PubChem (CID 9398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).