(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

C14H25F3O4S2 — CID 18547554

IUPAC(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCC(C)[S+](CC(=O)C1CCCC1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H25OS.CHF3O3S/c1-10(2)15(11(3)4)9-13(14)12-7-5-6-8-12;2-1(3,4)8(5,6)7/h10-12H,5-9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyUEITWGSUAQKXOB-UHFFFAOYSA-M
MW378.48 g/mol
LogP3.23
Rot. Bonds5

About (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547554) has the molecular formula C14H25F3O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
PubChem CID18547554
Molecular FormulaC14H25F3O4S2
Molecular Weight378.48 g/mol
Exact Mass378.11
IUPAC Name(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCC(C)[S+](CC(=O)C1CCCC1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H25OS.CHF3O3S/c1-10(2)15(11(3)4)9-13(14)12-7-5-6-8-12;2-1(3,4)8(5,6)7/h10-12H,5-9H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyUEITWGSUAQKXOB-UHFFFAOYSA-M
XLogP3.23
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.23
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 (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (CID 18547554) is (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is CC(C)[S+](CC(=O)C1CCCC1)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is UEITWGSUAQKXOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25OS.CHF3O3S/c1-10(2)15(11(3)4)9-13(14)12-7-5-6-8-12;2-1(3,4)8(5,6)7/h10-12H,5-9H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 378.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).