tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate

C13H25F3O4S2 — CID 18547728

IUPACtert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25OS.CHF3O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;2-1(3,4)8(5,6)7/h6-10H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyNSEWTUXPZIVSGO-UHFFFAOYSA-M
MW366.47 g/mol
LogP3.23
Rot. Bonds6

About tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate

tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547728) has the molecular formula C13H25F3O4S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547728
Molecular FormulaC13H25F3O4S2
Molecular Weight366.47 g/mol
Exact Mass366.11
IUPAC Nametert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25OS.CHF3O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;2-1(3,4)8(5,6)7/h6-10H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyNSEWTUXPZIVSGO-UHFFFAOYSA-M
XLogP3.23
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.23
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 tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate (CID 18547728) is tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate is CCCCCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is NSEWTUXPZIVSGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25OS.CHF3O3S/c1-6-7-8-9-11(13)10-14(5)12(2,3)4;2-1(3,4)8(5,6)7/h6-10H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate?
tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 366.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-(2-oxoheptyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).