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

C13H23F3O4S2 — CID 18547706

IUPACcyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate
SMILESCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-3-7-11(13)10-14(2)12-8-5-4-6-9-12;2-1(3,4)8(5,6)7/h12H,3-10H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIOOYCDCVDRCXNU-UHFFFAOYSA-M
MW364.45 g/mol
LogP2.99
Rot. Bonds5

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

cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547706) has the molecular formula C13H23F3O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547706
Molecular FormulaC13H23F3O4S2
Molecular Weight364.45 g/mol
Exact Mass364.10
IUPAC Namecyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate
SMILESCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-3-7-11(13)10-14(2)12-8-5-4-6-9-12;2-1(3,4)8(5,6)7/h12H,3-10H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIOOYCDCVDRCXNU-UHFFFAOYSA-M
XLogP2.99
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.99
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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Related Compounds

Cyclo-hexyl 2-oxocyclohexyl methylsulfonium trifluo-romethanesulfonate
CID 15332488
[1-(2-Oxobutyl)thian-1-yl] trifluoromethanesulfonate
CID 12081216
[1-(2-Oxobutyl)thian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12081217
[1-(2-Oxocyclohexyl)thiolan-1-yl] trifluoromethanesulfonate
CID 12081223
Cyclohexyl-methyl-(2-oxobutyl)sulfanium;trifluoromethanesulfonate
CID 17822158
Cyclohexyl-(2-oxobutyl)-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 18175938
Cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate
CID 18547412
Cyclohexyl-methyl-(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547414
Cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547432
Dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
CID 18547457
Diethyl(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547472
2-Oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
CID 18547477

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate (CID 18547706) is cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate is CCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is IOOYCDCVDRCXNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23OS.CHF3O3S/c1-3-7-11(13)10-14(2)12-8-5-4-6-9-12;2-1(3,4)8(5,6)7/h12H,3-10H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate?
cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 364.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxopentyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).