cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate

C9H17F3O3S2 — CID 87176970

IUPACcyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17S.CHF3O3S/c1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJJPSNLAAFOIKRS-UHFFFAOYSA-M
MW294.36 g/mol
LogP2.25
Rot. Bonds1

About cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate

cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 87176970) has the molecular formula C9H17F3O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate
PubChem CID87176970
Molecular FormulaC9H17F3O3S2
Molecular Weight294.36 g/mol
Exact Mass294.06
IUPAC Namecyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17S.CHF3O3S/c1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyJJPSNLAAFOIKRS-UHFFFAOYSA-M
XLogP2.25
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.25
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': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate (CID 87176970) is cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate is C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is JJPSNLAAFOIKRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17S.CHF3O3S/c1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 294.36 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87176970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).