(4-cyano-2-fluorophenyl) trifluoromethanesulfonate

C8H3F4NO3S — CID 135044906

IUPAC(4-cyano-2-fluorophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H3F4NO3S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-3H
InChIKeyCLYHDTWBKUFXJC-UHFFFAOYSA-N
MW269.18 g/mol
LogP1.93
Rot. Bonds2

About (4-cyano-2-fluorophenyl) trifluoromethanesulfonate

(4-cyano-2-fluorophenyl) trifluoromethanesulfonate (PubChem CID 135044906) has the molecular formula C8H3F4NO3S and a molecular weight of 269.18 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl) trifluoromethanesulfonate
PubChem CID135044906
Molecular FormulaC8H3F4NO3S
Molecular Weight269.18 g/mol
Exact Mass268.98
IUPAC Name(4-cyano-2-fluorophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H3F4NO3S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-3H
InChIKeyCLYHDTWBKUFXJC-UHFFFAOYSA-N
XLogP1.93
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 51.93
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-2-fluorophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-cyano-2-fluorophenyl) trifluoromethanesulfonate (CID 135044906) is (4-cyano-2-fluorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-cyano-2-fluorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-cyano-2-fluorophenyl) trifluoromethanesulfonate is N#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1.
What is the InChIKey of (4-cyano-2-fluorophenyl) trifluoromethanesulfonate?
The InChIKey is CLYHDTWBKUFXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO3S/c9-6-3-5(4-13)1-2-7(6)16-17(14,15)8(10,11)12/h1-3H.
What are the key properties of (4-cyano-2-fluorophenyl) trifluoromethanesulfonate?
(4-cyano-2-fluorophenyl) trifluoromethanesulfonate has a molecular weight of 269.18 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 135044906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).