(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate

C11H5F3N2O3S — CID 102505505

IUPAC(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
SMILESN#CC(C#N)=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H5F3N2O3S/c12-11(13,14)20(17,18)19-10(9(6-15)7-16)8-4-2-1-3-5-8/h1-5H
InChIKeyMZRJSOGJFBAYEB-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.31
Rot. Bonds3

About (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate

(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate (PubChem CID 102505505) has the molecular formula C11H5F3N2O3S and a molecular weight of 302.23 g/mol. Its IUPAC name is (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
PubChem CID102505505
Molecular FormulaC11H5F3N2O3S
Molecular Weight302.23 g/mol
Exact Mass302.00
IUPAC Name(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
SMILESN#CC(C#N)=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H5F3N2O3S/c12-11(13,14)20(17,18)19-10(9(6-15)7-16)8-4-2-1-3-5-8/h1-5H
InChIKeyMZRJSOGJFBAYEB-UHFFFAOYSA-N
XLogP2.31
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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

[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
trifluoromethylsulfonyl benzoate
CID 11064956
azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate
CID 19778983
[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
CID 177432044
(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate
CID 134883214
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
CID 15404180
[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 57044701
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607

Frequently Asked Questions

What is the IUPAC name of (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate?
The IUPAC name of (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate (CID 102505505) is (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate is N#CC(C#N)=C(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate?
The InChIKey is MZRJSOGJFBAYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O3S/c12-11(13,14)20(17,18)19-10(9(6-15)7-16)8-4-2-1-3-5-8/h1-5H.
What are the key properties of (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate?
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate has a molecular weight of 302.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate is sourced from PubChem (CID 102505505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).