[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate

C11H8F3NO3S — CID 10517666

IUPAC[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(C#N)=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F3NO3S/c1-8(7-15)10(9-5-3-2-4-6-9)18-19(16,17)11(12,13)14/h2-6H,1H3/b10-8+
InChIKeyXLSHARMABBXCSH-CSKARUKUSA-N
MW291.25 g/mol
LogP2.81
Rot. Bonds3

About [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate

[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate (PubChem CID 10517666) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
PubChem CID10517666
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(C#N)=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H8F3NO3S/c1-8(7-15)10(9-5-3-2-4-6-9)18-19(16,17)11(12,13)14/h2-6H,1H3/b10-8+
InChIKeyXLSHARMABBXCSH-CSKARUKUSA-N
XLogP2.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
trifluoromethylsulfonyl benzoate
CID 11064956
[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
CID 177432044
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate
CID 134883214
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate
CID 19778983
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
CID 15404180
[(Z)-3-benzyl-4-hydroxybut-2-en-2-yl] trifluoromethanesulfonate
CID 10448088
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015

Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate (CID 10517666) is [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate is C/C(C#N)=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate?
The InChIKey is XLSHARMABBXCSH-CSKARUKUSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-8(7-15)10(9-5-3-2-4-6-9)18-19(16,17)11(12,13)14/h2-6H,1H3/b10-8+.
What are the key properties of [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate?
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate has a molecular weight of 291.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 10517666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).