1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene

C13H8F3NO2S — CID 91875727

IUPAC1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)9-1-5-11(6-2-9)20-12-7-3-10(4-8-12)17(18)19/h1-8H
InChIKeyGIADFHSRYZVJQN-UHFFFAOYSA-N
MW299.27 g/mol
LogP4.76
Rot. Bonds3

About 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene

1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene (PubChem CID 91875727) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene
PubChem CID91875727
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)9-1-5-11(6-2-9)20-12-7-3-10(4-8-12)17(18)19/h1-8H
InChIKeyGIADFHSRYZVJQN-UHFFFAOYSA-N
XLogP4.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 54.76
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 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene (CID 91875727) is 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Sc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is GIADFHSRYZVJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c14-13(15,16)9-1-5-11(6-2-9)20-12-7-3-10(4-8-12)17(18)19/h1-8H.
What are the key properties of 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene?
1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 299.27 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 91875727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).