diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate

C9H17F3O3S2 — CID 160570921

IUPACdiethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate
SMILESC=C(C)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17S.CHF3O3S/c1-5-9(6-2)7-8(3)4;2-1(3,4)8(5,6)7/h3,5-7H2,1-2,4H3;(H,5,6,7)/q+1;/p-1
InChIKeyRANPYLDXOXDSHM-UHFFFAOYSA-M
MW294.36 g/mol
LogP2.27
Rot. Bonds4

About diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate

diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate (PubChem CID 160570921) has the molecular formula C9H17F3O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate
PubChem CID160570921
Molecular FormulaC9H17F3O3S2
Molecular Weight294.36 g/mol
Exact Mass294.06
IUPAC Namediethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate
SMILESC=C(C)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17S.CHF3O3S/c1-5-9(6-2)7-8(3)4;2-1(3,4)8(5,6)7/h3,5-7H2,1-2,4H3;(H,5,6,7)/q+1;/p-1
InChIKeyRANPYLDXOXDSHM-UHFFFAOYSA-M
XLogP2.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate (CID 160570921) is diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate is C=C(C)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is RANPYLDXOXDSHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17S.CHF3O3S/c1-5-9(6-2)7-8(3)4;2-1(3,4)8(5,6)7/h3,5-7H2,1-2,4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate?
diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 294.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 160570921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).