cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate

C17H27F3O5S2 — CID 18175938

IUPACcyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
SMILESCCC(=O)C[S+](C1CCCCC1)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H27O2S.CHF3O3S/c1-2-13(17)12-19(14-8-4-3-5-9-14)16-11-7-6-10-15(16)18;2-1(3,4)8(5,6)7/h14,16H,2-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXTMLMZPCPBVJGC-UHFFFAOYSA-M
MW432.53 g/mol
LogP3.48
Rot. Bonds5

About cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate

cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18175938) has the molecular formula C17H27F3O5S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
PubChem CID18175938
Molecular FormulaC17H27F3O5S2
Molecular Weight432.53 g/mol
Exact Mass432.13
IUPAC Namecyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
SMILESCCC(=O)C[S+](C1CCCCC1)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H27O2S.CHF3O3S/c1-2-13(17)12-19(14-8-4-3-5-9-14)16-11-7-6-10-15(16)18;2-1(3,4)8(5,6)7/h14,16H,2-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXTMLMZPCPBVJGC-UHFFFAOYSA-M
XLogP3.48
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate (CID 18175938) is cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate is CCC(=O)C[S+](C1CCCCC1)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is XTMLMZPCPBVJGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27O2S.CHF3O3S/c1-2-13(17)12-19(14-8-4-3-5-9-14)16-11-7-6-10-15(16)18;2-1(3,4)8(5,6)7/h14,16H,2-12H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 432.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18175938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).