4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene

C12H7F2NO2S — CID 12074226

IUPAC4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1cccc(F)c1
InChIInChI=1S/C12H7F2NO2S/c13-8-2-1-3-10(6-8)18-12-5-4-9(14)7-11(12)15(16)17/h1-7H
InChIKeyZHCARUZLVBTEIL-UHFFFAOYSA-N
MW267.26 g/mol
LogP4.02
Rot. Bonds3

About 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene

4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene (PubChem CID 12074226) has the molecular formula C12H7F2NO2S and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene
PubChem CID12074226
Molecular FormulaC12H7F2NO2S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Name4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1cccc(F)c1
InChIInChI=1S/C12H7F2NO2S/c13-8-2-1-3-10(6-8)18-12-5-4-9(14)7-11(12)15(16)17/h1-7H
InChIKeyZHCARUZLVBTEIL-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 54.02
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-(3-fluorophenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene (CID 12074226) is 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene is O=[N+]([O-])c1cc(F)ccc1Sc1cccc(F)c1.
What is the InChIKey of 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene?
The InChIKey is ZHCARUZLVBTEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO2S/c13-8-2-1-3-10(6-8)18-12-5-4-9(14)7-11(12)15(16)17/h1-7H.
What are the key properties of 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene?
4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene has a molecular weight of 267.26 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(3-fluorophenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 12074226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).