1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene

C15H12F3NO2S — CID 138979556

IUPAC1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene
SMILESO=[N+]([O-])c1cccc(CC(SC(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)22-14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)19(20)21/h1-9,14H,10H2
InChIKeyVBRJXOHHORHJJK-UHFFFAOYSA-N
MW327.33 g/mol
LogP5.13
Rot. Bonds5

About 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene

1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene (PubChem CID 138979556) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene
PubChem CID138979556
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene
SMILESO=[N+]([O-])c1cccc(CC(SC(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)22-14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)19(20)21/h1-9,14H,10H2
InChIKeyVBRJXOHHORHJJK-UHFFFAOYSA-N
XLogP5.13
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.33
LogP ≤ 55.13
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-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene?
The IUPAC name of 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene (CID 138979556) is 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene.
What is the SMILES notation for 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene?
The canonical SMILES for 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene is O=[N+]([O-])c1cccc(CC(SC(F)(F)F)c2ccccc2)c1.
What is the InChIKey of 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene?
The InChIKey is VBRJXOHHORHJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c16-15(17,18)22-14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)19(20)21/h1-9,14H,10H2.
What are the key properties of 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene?
1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene has a molecular weight of 327.33 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene is sourced from PubChem (CID 138979556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).