cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)

C30H51F9O11S6 — CID 162040525

IUPACcyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)
SMILESC=C(C)C[S+](C)C.CCC(=O)C[S+]1CCCC1.C[S+](C1CCCCC1)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H23OS.C8H15OS.C6H13S.3CHF3O3S/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-2-8(9)7-10-5-3-4-6-10;1-6(2)5-7(3)4;3*2-1(3,4)8(5,6)7/h11,13H,2-10H2,1H3;2-7H2,1H3;1,5H2,2-4H3;3*(H,5,6,7)/q3*+1;;;/p-3
InChIKeyYXFIJUXNRNRCCL-UHFFFAOYSA-K
MW951.11 g/mol
LogP6.05
Rot. Bonds7

About cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)

cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate) (PubChem CID 162040525) has the molecular formula C30H51F9O11S6 and a molecular weight of 951.11 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)
PubChem CID162040525
Molecular FormulaC30H51F9O11S6
Molecular Weight951.11 g/mol
Exact Mass950.16
IUPAC Namecyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)
SMILESC=C(C)C[S+](C)C.CCC(=O)C[S+]1CCCC1.C[S+](C1CCCCC1)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H23OS.C8H15OS.C6H13S.3CHF3O3S/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-2-8(9)7-10-5-3-4-6-10;1-6(2)5-7(3)4;3*2-1(3,4)8(5,6)7/h11,13H,2-10H2,1H3;2-7H2,1H3;1,5H2,2-4H3;3*(H,5,6,7)/q3*+1;;;/p-3
InChIKeyYXFIJUXNRNRCCL-UHFFFAOYSA-K
XLogP6.05
TPSA205.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.11
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)?
The IUPAC name of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate) (CID 162040525) is cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate).
What is the SMILES notation for cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)?
The canonical SMILES for cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate) is C=C(C)C[S+](C)C.CCC(=O)C[S+]1CCCC1.C[S+](C1CCCCC1)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)?
The InChIKey is YXFIJUXNRNRCCL-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H23OS.C8H15OS.C6H13S.3CHF3O3S/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14;1-2-8(9)7-10-5-3-4-6-10;1-6(2)5-7(3)4;3*2-1(3,4)8(5,6)7/h11,13H,2-10H2,1H3;2-7H2,1H3;1,5H2,2-4H3;3*(H,5,6,7)/q3*+1;;;/p-3.
What are the key properties of cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate)?
cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate) has a molecular weight of 951.11 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxocyclohexyl)sulfanium;dimethyl(2-methylprop-2-enyl)sulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 162040525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).