(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate

C10H13F3O4S — CID 86670173

IUPAC(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC(C)C1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H13F3O4S/c1-6(2)7-3-8(14)5-9(4-7)17-18(15,16)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyNSLQYOZJPMBPPK-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.37
Rot. Bonds3

About (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate

(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 86670173) has the molecular formula C10H13F3O4S and a molecular weight of 286.27 g/mol. Its IUPAC name is (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID86670173
Molecular FormulaC10H13F3O4S
Molecular Weight286.27 g/mol
Exact Mass286.05
IUPAC Name(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC(C)C1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H13F3O4S/c1-6(2)7-3-8(14)5-9(4-7)17-18(15,16)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyNSLQYOZJPMBPPK-UHFFFAOYSA-N
XLogP2.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate (CID 86670173) is (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate is CC(C)C1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is NSLQYOZJPMBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4S/c1-6(2)7-3-8(14)5-9(4-7)17-18(15,16)10(11,12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?
(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 286.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86670173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).