cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate

C15H27F3O4S2 — CID 18547965

IUPACcyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H27OS.CHF3O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;2-1(3,4)8(5,6)7/h14H,3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGPQUTYXOKJTFAB-UHFFFAOYSA-M
MW392.51 g/mol
LogP3.77
Rot. Bonds7

About cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate

cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547965) has the molecular formula C15H27F3O4S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547965
Molecular FormulaC15H27F3O4S2
Molecular Weight392.51 g/mol
Exact Mass392.13
IUPAC Namecyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H27OS.CHF3O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;2-1(3,4)8(5,6)7/h14H,3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGPQUTYXOKJTFAB-UHFFFAOYSA-M
XLogP3.77
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate (CID 18547965) is cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate is CCCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is GPQUTYXOKJTFAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27OS.CHF3O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;2-1(3,4)8(5,6)7/h14H,3-12H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 392.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).