dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate

C16H31F3O4S2 — CID 18547457

IUPACdibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H31OS.CHF3O3S/c1-4-7-10-11-15(16)14-17(12-8-5-2)13-9-6-3;2-1(3,4)8(5,6)7/h4-14H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyANRVJZSTULWUJY-UHFFFAOYSA-M
MW408.55 g/mol
LogP4.41
Rot. Bonds12

About dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate

dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547457) has the molecular formula C16H31F3O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547457
Molecular FormulaC16H31F3O4S2
Molecular Weight408.55 g/mol
Exact Mass408.16
IUPAC Namedibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H31OS.CHF3O3S/c1-4-7-10-11-15(16)14-17(12-8-5-2)13-9-6-3;2-1(3,4)8(5,6)7/h4-14H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyANRVJZSTULWUJY-UHFFFAOYSA-M
XLogP4.41
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate (CID 18547457) is dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate is CCCCCC(=O)C[S+](CCCC)CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is ANRVJZSTULWUJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31OS.CHF3O3S/c1-4-7-10-11-15(16)14-17(12-8-5-2)13-9-6-3;2-1(3,4)8(5,6)7/h4-14H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 408.55 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(2-oxoheptyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).