[4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C9H3F6NO3S — CID 58559231

IUPAC[4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3F6NO3S/c10-8(11,12)7-3-6(2-1-5(7)4-16)19-20(17,18)9(13,14)15/h1-3H
InChIKeyUSAJKLMGVIQOQZ-UHFFFAOYSA-N
MW319.18 g/mol
LogP2.81
Rot. Bonds2

About [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 58559231) has the molecular formula C9H3F6NO3S and a molecular weight of 319.18 g/mol. Its IUPAC name is [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
PubChem CID58559231
Molecular FormulaC9H3F6NO3S
Molecular Weight319.18 g/mol
Exact Mass318.97
IUPAC Name[4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3F6NO3S/c10-8(11,12)7-3-6(2-1-5(7)4-16)19-20(17,18)9(13,14)15/h1-3H
InChIKeyUSAJKLMGVIQOQZ-UHFFFAOYSA-N
XLogP2.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 58559231) is [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is N#Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is USAJKLMGVIQOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6NO3S/c10-8(11,12)7-3-6(2-1-5(7)4-16)19-20(17,18)9(13,14)15/h1-3H.
What are the key properties of [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate?
[4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 319.18 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58559231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).