dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate

C14H25F3O3S2 — CID 19044031

IUPACdicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H25S.CHF3O3S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyOYHYPYHSOJZLHU-UHFFFAOYSA-M
MW362.48 g/mol
LogP3.95
Rot. Bonds2

About dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate

dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate (PubChem CID 19044031) has the molecular formula C14H25F3O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
PubChem CID19044031
Molecular FormulaC14H25F3O3S2
Molecular Weight362.48 g/mol
Exact Mass362.12
IUPAC Namedicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H25S.CHF3O3S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyOYHYPYHSOJZLHU-UHFFFAOYSA-M
XLogP3.95
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.95
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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Related Compounds

1-Fluoro-4-(4-fluorocyclohexyl)sulfonylcyclohexane
CID 44228562
1,1-Difluoroethylsulfonylcyclohexane
CID 58225694
1-Fluoro-2-(2-fluorocyclohexyl)sulfonylcyclohexane
CID 66796028
1-Fluoro-3-(3-fluorocyclohexyl)sulfonylcyclohexane
CID 66796235
1-Fluoro-2-[4-(2-fluorocyclohexyl)sulfonylbutylsulfonyl]cyclohexane
CID 66797352
Cyclohexyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 87176970
(Tricyclohexyl-lambda4-sulfanyl) trifluoromethanesulfonate
CID 140004108
[Cyclohexyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 141279947
Hexyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 160638069
Tricyclohexylsulfanium;trifluoromethanesulfonate
CID 160975937
[1-Cyclohexylsulfonyl-1-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)ethyl]sulfonylcyclohexane
CID 169942612
Cyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 158007155

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate (CID 19044031) is dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate is C[S+](C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is OYHYPYHSOJZLHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25S.CHF3O3S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2-1(3,4)8(5,6)7/h12-13H,2-11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate?
dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 362.48 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 19044031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).