[(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate

C9H10F3NO3S — CID 154678249

IUPAC[(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate
SMILESN#C/C=C(/OS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C9H10F3NO3S/c10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h5,7H,1-4H2/b8-5+
InChIKeyMFADVISCYUZDOO-VMPITWQZSA-N
MW269.24 g/mol
LogP2.45
Rot. Bonds3

About [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate

[(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate (PubChem CID 154678249) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate
PubChem CID154678249
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name[(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate
SMILESN#C/C=C(/OS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C9H10F3NO3S/c10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h5,7H,1-4H2/b8-5+
InChIKeyMFADVISCYUZDOO-VMPITWQZSA-N
XLogP2.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 52.45
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

methyl 3-cyano-2-cyclohexylprop-2-enoate
CID 69231273
[(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate
CID 87118146
dicyclohexylsilyl trifluoromethanesulfonate
CID 152622739
(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
CID 87647961
but-2-en-2-yl trifluoromethanesulfonate
CID 58952347
[1-cyclohexyl-2-(trifluoromethoxy)ethenyl]cyclohexane
CID 174691238
trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 91351531
dicyclopentylboranyl trifluoromethanesulfonate
CID 11822621
N-(trifluoromethylsulfonyl)cyclopentanecarboxamide
CID 100983151
N-(trifluoromethylsulfonyl)cyclooctanecarboxamide
CID 155170746
[dicyclohexyl(trifluoromethylsulfonyloxy)stannyl] trifluoromethanesulfonate
CID 134991187
methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 10801422

Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate (CID 154678249) is [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate is N#C/C=C(/OS(=O)(=O)C(F)(F)F)C1CCCC1.
What is the InChIKey of [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate?
The InChIKey is MFADVISCYUZDOO-VMPITWQZSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c10-9(11,12)17(14,15)16-8(5-6-13)7-3-1-2-4-7/h5,7H,1-4H2/b8-5+.
What are the key properties of [(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate?
[(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate has a molecular weight of 269.24 g/mol, XLogP of 2.45, 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-cyclopentylethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154678249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).