tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H21F9O4S2 — CID 18547692

IUPACtert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)C(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H21OS.C4HF9O3S/c1-8(2)9(11)7-12(6)10(3,4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8H,7H2,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyUEYSKEJWNMVZHM-UHFFFAOYSA-M
MW488.43 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547692) has the molecular formula C14H21F9O4S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nametert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547692
Molecular FormulaC14H21F9O4S2
Molecular Weight488.43 g/mol
Exact Mass488.07
IUPAC Nametert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)C(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H21OS.C4HF9O3S/c1-8(2)9(11)7-12(6)10(3,4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8H,7H2,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyUEYSKEJWNMVZHM-UHFFFAOYSA-M
XLogP4.22
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.22
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547998
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
(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18548001
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
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
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547692) is tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)C(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is UEYSKEJWNMVZHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21OS.C4HF9O3S/c1-8(2)9(11)7-12(6)10(3,4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8H,7H2,1-6H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 488.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).