2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene

C12H6ClF2NO2S — CID 70144162

IUPAC2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C12H6ClF2NO2S/c13-9-6-8(16(17)18)2-4-11(9)19-12-3-1-7(14)5-10(12)15/h1-6H
InChIKeyUQEDUXJNSFLEER-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.68
Rot. Bonds3

About 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene

2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene (PubChem CID 70144162) has the molecular formula C12H6ClF2NO2S and a molecular weight of 301.70 g/mol. Its IUPAC name is 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene
PubChem CID70144162
Molecular FormulaC12H6ClF2NO2S
Molecular Weight301.70 g/mol
Exact Mass300.98
IUPAC Name2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C12H6ClF2NO2S/c13-9-6-8(16(17)18)2-4-11(9)19-12-3-1-7(14)5-10(12)15/h1-6H
InChIKeyUQEDUXJNSFLEER-UHFFFAOYSA-N
XLogP4.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.68
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-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene (CID 70144162) is 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(Sc2ccc(F)cc2F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene?
The InChIKey is UQEDUXJNSFLEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF2NO2S/c13-9-6-8(16(17)18)2-4-11(9)19-12-3-1-7(14)5-10(12)15/h1-6H.
What are the key properties of 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene?
2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene has a molecular weight of 301.70 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,4-difluorophenyl)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 70144162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).