tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

C21H28F18O7S4 — CID 87455812

IUPACtert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESC[S+](CC(=O)C[S+](C)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H28OS2.2C4HF9O3S/c1-12(2,3)15(7)9-11(14)10-16(8)13(4,5)6;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-10H2,1-8H3;2*(H,14,15,16)/q+2;;/p-2
InChIKeyIIOBZDNGLBPCPA-UHFFFAOYSA-L
MW862.68 g/mol
LogP6.56
Rot. Bonds10

About tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (PubChem CID 87455812) has the molecular formula C21H28F18O7S4 and a molecular weight of 862.68 g/mol. Its IUPAC name is tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

Molecular Properties

Compound Nametert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
PubChem CID87455812
Molecular FormulaC21H28F18O7S4
Molecular Weight862.68 g/mol
Exact Mass862.04
IUPAC Nametert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESC[S+](CC(=O)C[S+](C)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H28OS2.2C4HF9O3S/c1-12(2,3)15(7)9-11(14)10-16(8)13(4,5)6;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-10H2,1-8H3;2*(H,14,15,16)/q+2;;/p-2
InChIKeyIIOBZDNGLBPCPA-UHFFFAOYSA-L
XLogP6.56
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.68
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547998
tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547692
dimethyl(2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547818
tert-butyl-methyl-(2-oxopropyl)sulfanium;trifluoromethanesulfonate
CID 18547638
tert-butyl-(3,3-dimethyl-2-oxobutyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547830
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547852
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The IUPAC name of 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) is tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).
What is the SMILES notation for tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The canonical SMILES for tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is C[S+](CC(=O)C[S+](C)C(C)(C)C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The InChIKey is IIOBZDNGLBPCPA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H28OS2.2C4HF9O3S/c1-12(2,3)15(7)9-11(14)10-16(8)13(4,5)6;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-10H2,1-8H3;2*(H,14,15,16)/q+2;;/p-2.
What are the key properties of tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) has a molecular weight of 862.68 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[tert-butyl(methyl)sulfonio]-2-oxopropyl]-methylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is sourced from PubChem (CID 87455812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).