(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate

C8H11F3O5S2 — CID 86611437

IUPAC(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCS(=O)(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O5S2/c1-17(12,13)7-4-2-6(3-5-7)16-18(14,15)8(9,10)11/h2,7H,3-5H2,1H3
InChIKeyJXYRYNVITOGWLN-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.33
Rot. Bonds3

About (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate

(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 86611437) has the molecular formula C8H11F3O5S2 and a molecular weight of 308.30 g/mol. Its IUPAC name is (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID86611437
Molecular FormulaC8H11F3O5S2
Molecular Weight308.30 g/mol
Exact Mass308.00
IUPAC Name(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCS(=O)(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O5S2/c1-17(12,13)7-4-2-6(3-5-7)16-18(14,15)8(9,10)11/h2,7H,3-5H2,1H3
InChIKeyJXYRYNVITOGWLN-UHFFFAOYSA-N
XLogP1.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate (CID 86611437) is (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate is CS(=O)(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is JXYRYNVITOGWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5S2/c1-17(12,13)7-4-2-6(3-5-7)16-18(14,15)8(9,10)11/h2,7H,3-5H2,1H3.
What are the key properties of (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate?
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 308.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86611437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).