(2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate

C10H17F3O4S2 — CID 18547551

IUPAC(2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate
SMILESC[S+](C)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17OS.CHF3O3S/c1-11(2)7-9(10)8-5-3-4-6-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAFQHHPVPZDLONN-UHFFFAOYSA-M
MW322.37 g/mol
LogP1.67
Rot. Bonds3

About (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate

(2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate (PubChem CID 18547551) has the molecular formula C10H17F3O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate
PubChem CID18547551
Molecular FormulaC10H17F3O4S2
Molecular Weight322.37 g/mol
Exact Mass322.05
IUPAC Name(2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate
SMILESC[S+](C)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17OS.CHF3O3S/c1-11(2)7-9(10)8-5-3-4-6-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAFQHHPVPZDLONN-UHFFFAOYSA-M
XLogP1.67
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.67
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'}

Analyze (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate (CID 18547551) is (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate is C[S+](C)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate?
The InChIKey is AFQHHPVPZDLONN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17OS.CHF3O3S/c1-11(2)7-9(10)8-5-3-4-6-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate?
(2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate has a molecular weight of 322.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).