tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate

C12H23F3O4S2 — CID 18547830

IUPACtert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H23OS.CHF3O3S/c1-10(2,3)9(12)8-13(7)11(4,5)6;2-1(3,4)8(5,6)7/h8H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyNENCPEXWPPLMGT-UHFFFAOYSA-M
MW352.44 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate

tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate (PubChem CID 18547830) has the molecular formula C12H23F3O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate
PubChem CID18547830
Molecular FormulaC12H23F3O4S2
Molecular Weight352.44 g/mol
Exact Mass352.10
IUPAC Nametert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate
SMILESC[S+](CC(=O)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H23OS.CHF3O3S/c1-10(2,3)9(12)8-13(7)11(4,5)6;2-1(3,4)8(5,6)7/h8H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyNENCPEXWPPLMGT-UHFFFAOYSA-M
XLogP2.70
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.70
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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Related Compounds

tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate
CID 18547638
tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87455812
dimethyl(2-oxopropyl)sulfanium;trifluoromethanesulfonate
CID 18547939
tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547692
2-[tert-butyl(methyl)sulfonio]acetate
CID 171736322
tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547998
N,N-dimethylmethanamine;silicon(4+);trifluoromethanesulfonate
CID 171924337
CID 170997250
CID 170997250
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate?
The IUPAC name of tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate (CID 18547830) is tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate is C[S+](CC(=O)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate?
The InChIKey is NENCPEXWPPLMGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23OS.CHF3O3S/c1-10(2,3)9(12)8-13(7)11(4,5)6;2-1(3,4)8(5,6)7/h8H2,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate?
tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate has a molecular weight of 352.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).