[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate

C12H11ClF3NO3S — CID 11233152

IUPAC[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C(c2cccnc2Cl)CCCC1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3S/c13-11-9(5-3-7-17-11)8-4-1-2-6-10(8)20-21(18,19)12(14,15)16/h3,5,7H,1-2,4,6H2
InChIKeyVRNJOBQHLSZVPO-UHFFFAOYSA-N
MW341.74 g/mol
LogP3.89
Rot. Bonds3

About [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate

[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 11233152) has the molecular formula C12H11ClF3NO3S and a molecular weight of 341.74 g/mol. Its IUPAC name is [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID11233152
Molecular FormulaC12H11ClF3NO3S
Molecular Weight341.74 g/mol
Exact Mass341.01
IUPAC Name[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C(c2cccnc2Cl)CCCC1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3S/c13-11-9(5-3-7-17-11)8-4-1-2-6-10(8)20-21(18,19)12(14,15)16/h3,5,7H,1-2,4,6H2
InChIKeyVRNJOBQHLSZVPO-UHFFFAOYSA-N
XLogP3.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.74
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate (CID 11233152) is [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate is O=S(=O)(OC1=C(c2cccnc2Cl)CCCC1)C(F)(F)F.
What is the InChIKey of [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is VRNJOBQHLSZVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3S/c13-11-9(5-3-7-17-11)8-4-1-2-6-10(8)20-21(18,19)12(14,15)16/h3,5,7H,1-2,4,6H2.
What are the key properties of [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate?
[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 341.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11233152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).