dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate

C17H25F3O4S2 — CID 86742535

IUPACdibutyl(phenacyl)sulfanium;trifluoromethanesulfonate
SMILESCCCC[S+](CCCC)CC(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H25OS.CHF3O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2-1(3,4)8(5,6)7/h7-11H,3-6,12-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDSKYJQMPMWAHDI-UHFFFAOYSA-M
MW414.51 g/mol
LogP4.14
Rot. Bonds9

About dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate

dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate (PubChem CID 86742535) has the molecular formula C17H25F3O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutyl(phenacyl)sulfanium;trifluoromethanesulfonate
PubChem CID86742535
Molecular FormulaC17H25F3O4S2
Molecular Weight414.51 g/mol
Exact Mass414.11
IUPAC Namedibutyl(phenacyl)sulfanium;trifluoromethanesulfonate
SMILESCCCC[S+](CCCC)CC(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H25OS.CHF3O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2-1(3,4)8(5,6)7/h7-11H,3-6,12-14H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDSKYJQMPMWAHDI-UHFFFAOYSA-M
XLogP4.14
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.14
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 dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate (CID 86742535) is dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate is CCCC[S+](CCCC)CC(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is DSKYJQMPMWAHDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25OS.CHF3O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;2-1(3,4)8(5,6)7/h7-11H,3-6,12-14H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate?
dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 414.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(phenacyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 86742535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).