cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate

C8H15F3O3S2 — CID 158007155

IUPACcyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
SMILESC[SH+]C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14S.CHF3O3S/c1-8-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7/h7H,2-6H2,1H3;(H,5,6,7)
InChIKeyFEKXWJCOZLJNTK-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.82
Rot. Bonds1

About cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate

cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate (PubChem CID 158007155) has the molecular formula C8H15F3O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
PubChem CID158007155
Molecular FormulaC8H15F3O3S2
Molecular Weight280.33 g/mol
Exact Mass280.04
IUPAC Namecyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
SMILESC[SH+]C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H14S.CHF3O3S/c1-8-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7/h7H,2-6H2,1H3;(H,5,6,7)
InChIKeyFEKXWJCOZLJNTK-UHFFFAOYSA-N
XLogP1.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate (CID 158007155) is cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate is C[SH+]C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is FEKXWJCOZLJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S.CHF3O3S/c1-8-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7/h7H,2-6H2,1H3;(H,5,6,7).
What are the key properties of cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 280.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158007155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).