cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate

C13H21F3O4S2 — CID 18328525

IUPACcyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
SMILESO=C1CCCCC1[SH+]CC1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H20OS.CHF3O3S/c13-11-7-3-4-8-12(11)14-9-10-5-1-2-6-10;2-1(3,4)8(5,6)7/h10,12H,1-9H2;(H,5,6,7)
InChIKeyOTMIVSKMJNRRBI-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.55
Rot. Bonds3

About cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate

cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18328525) has the molecular formula C13H21F3O4S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
PubChem CID18328525
Molecular FormulaC13H21F3O4S2
Molecular Weight362.44 g/mol
Exact Mass362.08
IUPAC Namecyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
SMILESO=C1CCCCC1[SH+]CC1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H20OS.CHF3O3S/c13-11-7-3-4-8-12(11)14-9-10-5-1-2-6-10;2-1(3,4)8(5,6)7/h10,12H,1-9H2;(H,5,6,7)
InChIKeyOTMIVSKMJNRRBI-UHFFFAOYSA-N
XLogP2.55
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.55
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': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate (CID 18328525) is cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate is O=C1CCCCC1[SH+]CC1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is OTMIVSKMJNRRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS.CHF3O3S/c13-11-7-3-4-8-12(11)14-9-10-5-1-2-6-10;2-1(3,4)8(5,6)7/h10,12H,1-9H2;(H,5,6,7).
What are the key properties of cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate?
cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 362.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18328525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).