4-fluoro-1-nitro-2-phenylsulfanylbenzene

C12H8FNO2S — CID 67079407

IUPAC4-fluoro-1-nitro-2-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1ccc(F)cc1Sc1ccccc1
InChIInChI=1S/C12H8FNO2S/c13-9-6-7-11(14(15)16)12(8-9)17-10-4-2-1-3-5-10/h1-8H
InChIKeyHFANPBYTXDKUDJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.89
Rot. Bonds3

About 4-fluoro-1-nitro-2-phenylsulfanylbenzene

4-fluoro-1-nitro-2-phenylsulfanylbenzene (PubChem CID 67079407) has the molecular formula C12H8FNO2S and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-fluoro-1-nitro-2-phenylsulfanylbenzene.

Molecular Properties

Compound Name4-fluoro-1-nitro-2-phenylsulfanylbenzene
PubChem CID67079407
Molecular FormulaC12H8FNO2S
Molecular Weight249.27 g/mol
Exact Mass249.03
IUPAC Name4-fluoro-1-nitro-2-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1ccc(F)cc1Sc1ccccc1
InChIInChI=1S/C12H8FNO2S/c13-9-6-7-11(14(15)16)12(8-9)17-10-4-2-1-3-5-10/h1-8H
InChIKeyHFANPBYTXDKUDJ-UHFFFAOYSA-N
XLogP3.89
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-nitro-2-phenylsulfanylbenzene?
The IUPAC name of 4-fluoro-1-nitro-2-phenylsulfanylbenzene (CID 67079407) is 4-fluoro-1-nitro-2-phenylsulfanylbenzene.
What is the SMILES notation for 4-fluoro-1-nitro-2-phenylsulfanylbenzene?
The canonical SMILES for 4-fluoro-1-nitro-2-phenylsulfanylbenzene is O=[N+]([O-])c1ccc(F)cc1Sc1ccccc1.
What is the InChIKey of 4-fluoro-1-nitro-2-phenylsulfanylbenzene?
The InChIKey is HFANPBYTXDKUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2S/c13-9-6-7-11(14(15)16)12(8-9)17-10-4-2-1-3-5-10/h1-8H.
What are the key properties of 4-fluoro-1-nitro-2-phenylsulfanylbenzene?
4-fluoro-1-nitro-2-phenylsulfanylbenzene has a molecular weight of 249.27 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-nitro-2-phenylsulfanylbenzene is sourced from PubChem (CID 67079407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).