2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

C15H29F3O4S2 — CID 18547586

IUPAC2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCCC(=O)C[S+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29OS.CHF3O3S/c1-6-7-8-9-10-14(15)11-16(12(2)3)13(4)5;2-1(3,4)8(5,6)7/h12-13H,6-11H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyNMGOCCMEMYOOFR-UHFFFAOYSA-M
MW394.52 g/mol
LogP4.01
Rot. Bonds9

About 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547586) has the molecular formula C15H29F3O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
PubChem CID18547586
Molecular FormulaC15H29F3O4S2
Molecular Weight394.52 g/mol
Exact Mass394.15
IUPAC Name2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCCC(=O)C[S+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H29OS.CHF3O3S/c1-6-7-8-9-10-14(15)11-16(12(2)3)13(4)5;2-1(3,4)8(5,6)7/h12-13H,6-11H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyNMGOCCMEMYOOFR-UHFFFAOYSA-M
XLogP4.01
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.01
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 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (CID 18547586) is 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is CCCCCCC(=O)C[S+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is NMGOCCMEMYOOFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29OS.CHF3O3S/c1-6-7-8-9-10-14(15)11-16(12(2)3)13(4)5;2-1(3,4)8(5,6)7/h12-13H,6-11H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 394.52 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxooctyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).