1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene

C12H7FN2O4S — CID 62690853

IUPAC1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccccc1Sc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H7FN2O4S/c13-8-4-3-7-11(12(8)15(18)19)20-10-6-2-1-5-9(10)14(16)17/h1-7H
InChIKeyXXRRSAJUOICXQK-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.79
Rot. Bonds4

About 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene

1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene (PubChem CID 62690853) has the molecular formula C12H7FN2O4S and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
PubChem CID62690853
Molecular FormulaC12H7FN2O4S
Molecular Weight294.26 g/mol
Exact Mass294.01
IUPAC Name1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccccc1Sc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H7FN2O4S/c13-8-4-3-7-11(12(8)15(18)19)20-10-6-2-1-5-9(10)14(16)17/h1-7H
InChIKeyXXRRSAJUOICXQK-UHFFFAOYSA-N
XLogP3.79
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 54456193
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CID 118732011
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1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370294
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
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CID 145260631

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene (CID 62690853) is 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccccc1Sc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene?
The InChIKey is XXRRSAJUOICXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O4S/c13-8-4-3-7-11(12(8)15(18)19)20-10-6-2-1-5-9(10)14(16)17/h1-7H.
What are the key properties of 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene?
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene has a molecular weight of 294.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 62690853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).