[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

C12H16F3NO5S — CID 89065816

IUPAC[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESC/C=C(/C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO5S/c1-3-8(2)20-11(17)16-9-4-6-10(7-5-9)21-22(18,19)12(13,14)15/h3,6,9H,4-5,7H2,1-2H3,(H,16,17)/b8-3-
InChIKeyOZYAPDDNGQZZOJ-BAQGIRSFSA-N
MW343.32 g/mol
LogP2.94
Rot. Bonds4

About [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate

[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 89065816) has the molecular formula C12H16F3NO5S and a molecular weight of 343.32 g/mol. Its IUPAC name is [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID89065816
Molecular FormulaC12H16F3NO5S
Molecular Weight343.32 g/mol
Exact Mass343.07
IUPAC Name[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESC/C=C(/C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO5S/c1-3-8(2)20-11(17)16-9-4-6-10(7-5-9)21-22(18,19)12(13,14)15/h3,6,9H,4-5,7H2,1-2H3,(H,16,17)/b8-3-
InChIKeyOZYAPDDNGQZZOJ-BAQGIRSFSA-N
XLogP2.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate (CID 89065816) is [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is C/C=C(/C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is OZYAPDDNGQZZOJ-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H16F3NO5S/c1-3-8(2)20-11(17)16-9-4-6-10(7-5-9)21-22(18,19)12(13,14)15/h3,6,9H,4-5,7H2,1-2H3,(H,16,17)/b8-3-.
What are the key properties of [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate?
[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 343.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89065816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).