(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate

C8H11F3O3S2 — CID 101172554

IUPAC(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCSC1=C(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C8H11F3O3S2/c1-15-7-5-3-2-4-6(7)14-16(12,13)8(9,10)11/h2-5H2,1H3
InChIKeyLCLBOQQCYVFLAJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.00
Rot. Bonds3

About (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate

(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 101172554) has the molecular formula C8H11F3O3S2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID101172554
Molecular FormulaC8H11F3O3S2
Molecular Weight276.30 g/mol
Exact Mass276.01
IUPAC Name(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCSC1=C(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C8H11F3O3S2/c1-15-7-5-3-2-4-6(7)14-16(12,13)8(9,10)11/h2-5H2,1H3
InChIKeyLCLBOQQCYVFLAJ-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.00
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate (CID 101172554) is (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate is CSC1=C(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is LCLBOQQCYVFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S2/c1-15-7-5-3-2-4-6(7)14-16(12,13)8(9,10)11/h2-5H2,1H3.
What are the key properties of (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 276.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101172554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).