methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate

C11H19F3O4S2 — CID 18681429

IUPACmethyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate
SMILESCCC[S+](C)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H19OS.CHF3O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;2-1(3,4)8(5,6)7/h10H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDNPBPWBGMDSUTF-UHFFFAOYSA-M
MW336.40 g/mol
LogP2.21
Rot. Bonds3

About methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate

methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate (PubChem CID 18681429) has the molecular formula C11H19F3O4S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate
PubChem CID18681429
Molecular FormulaC11H19F3O4S2
Molecular Weight336.40 g/mol
Exact Mass336.07
IUPAC Namemethyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate
SMILESCCC[S+](C)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H19OS.CHF3O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;2-1(3,4)8(5,6)7/h10H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDNPBPWBGMDSUTF-UHFFFAOYSA-M
XLogP2.21
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate?
The IUPAC name of methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate (CID 18681429) is methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate is CCC[S+](C)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate?
The InChIKey is DNPBPWBGMDSUTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19OS.CHF3O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;2-1(3,4)8(5,6)7/h10H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate?
methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate has a molecular weight of 336.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-oxocyclohexyl)-propylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18681429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).