(3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate

C8H2F5NO3S — CID 86727059

IUPAC(3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate
SMILESN#Cc1c(F)ccc(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C8H2F5NO3S/c9-5-1-2-6(7(10)4(5)3-14)17-18(15,16)8(11,12)13/h1-2H
InChIKeyVJVIFJAUTVVQHP-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.06
Rot. Bonds2

About (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate

(3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate (PubChem CID 86727059) has the molecular formula C8H2F5NO3S and a molecular weight of 287.17 g/mol. Its IUPAC name is (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate
PubChem CID86727059
Molecular FormulaC8H2F5NO3S
Molecular Weight287.17 g/mol
Exact Mass286.97
IUPAC Name(3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate
SMILESN#Cc1c(F)ccc(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C8H2F5NO3S/c9-5-1-2-6(7(10)4(5)3-14)17-18(15,16)8(11,12)13/h1-2H
InChIKeyVJVIFJAUTVVQHP-UHFFFAOYSA-N
XLogP2.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.06
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 (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate?
The IUPAC name of (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate (CID 86727059) is (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate is N#Cc1c(F)ccc(OS(=O)(=O)C(F)(F)F)c1F.
What is the InChIKey of (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate?
The InChIKey is VJVIFJAUTVVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F5NO3S/c9-5-1-2-6(7(10)4(5)3-14)17-18(15,16)8(11,12)13/h1-2H.
What are the key properties of (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate?
(3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate has a molecular weight of 287.17 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2,4-difluorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86727059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).