4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene

C12H6F2N2O4S2 — CID 13238249

IUPAC4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1SSc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H6F2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H
InChIKeyILHDUSONWGHVPO-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.58
Rot. Bonds5

About 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene

4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene (PubChem CID 13238249) has the molecular formula C12H6F2N2O4S2 and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
PubChem CID13238249
Molecular FormulaC12H6F2N2O4S2
Molecular Weight344.32 g/mol
Exact Mass343.97
IUPAC Name4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1SSc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H6F2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H
InChIKeyILHDUSONWGHVPO-UHFFFAOYSA-N
XLogP4.58
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 30295976
4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
CID 158325529
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide
CID 24750202
3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
4-fluoro-2-nitrobenzenediazonium
CID 10352853
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
(S)-cyclopropyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225655
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene?
The IUPAC name of 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene (CID 13238249) is 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene.
What is the SMILES notation for 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene?
The canonical SMILES for 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1SSc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene?
The InChIKey is ILHDUSONWGHVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H.
What are the key properties of 4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene?
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene has a molecular weight of 344.32 g/mol, XLogP of 4.58, 5 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-2-nitrophenyl)disulfanyl]-2-nitrobenzene is sourced from PubChem (CID 13238249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).