2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene

C12H7ClFNO2S — CID 131801491

IUPAC2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C12H7ClFNO2S/c13-11-7-9(15(16)17)3-6-12(11)18-10-4-1-8(14)2-5-10/h1-7H
InChIKeyJIRASNUZCIUYMY-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.54
Rot. Bonds3

About 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene

2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene (PubChem CID 131801491) has the molecular formula C12H7ClFNO2S and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene
PubChem CID131801491
Molecular FormulaC12H7ClFNO2S
Molecular Weight283.71 g/mol
Exact Mass282.99
IUPAC Name2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C12H7ClFNO2S/c13-11-7-9(15(16)17)3-6-12(11)18-10-4-1-8(14)2-5-10/h1-7H
InChIKeyJIRASNUZCIUYMY-UHFFFAOYSA-N
XLogP4.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.54
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 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene (CID 131801491) is 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene?
The InChIKey is JIRASNUZCIUYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFNO2S/c13-11-7-9(15(16)17)3-6-12(11)18-10-4-1-8(14)2-5-10/h1-7H.
What are the key properties of 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene?
2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene has a molecular weight of 283.71 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-fluorophenyl)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 131801491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).