dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate

C15H29F3O4S2 — CID 18547727

IUPACdibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCC(=O)C[S+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29OS.CHF3O3S/c1-4-7-10-14(15)13-16(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-13H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNVBLNDSQVVVBEB-UHFFFAOYSA-M
MW394.52 g/mol
LogP4.02
Rot. Bonds11

About dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate

dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547727) has the molecular formula C15H29F3O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547727
Molecular FormulaC15H29F3O4S2
Molecular Weight394.52 g/mol
Exact Mass394.15
IUPAC Namedibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCC(=O)C[S+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29OS.CHF3O3S/c1-4-7-10-14(15)13-16(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-13H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNVBLNDSQVVVBEB-UHFFFAOYSA-M
XLogP4.02
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.02
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(2-oxohexyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate (CID 18547727) is dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate is CCCCC(=O)C[S+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is NVBLNDSQVVVBEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29OS.CHF3O3S/c1-4-7-10-14(15)13-16(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-13H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate?
dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 394.52 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(2-oxohexyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).