1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H19F9O4S2 — CID 87678141

IUPAC1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC(=O)C[S+]1CCC(C)(C)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19OS.C4HF9O3S/c1-4-9(11)7-12-6-5-10(2,3)8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyYDMBODRHMBGUSB-UHFFFAOYSA-M
MW486.42 g/mol
LogP3.97
Rot. Bonds6

About 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87678141) has the molecular formula C14H19F9O4S2 and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87678141
Molecular FormulaC14H19F9O4S2
Molecular Weight486.42 g/mol
Exact Mass486.06
IUPAC Name1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC(=O)C[S+]1CCC(C)(C)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19OS.C4HF9O3S/c1-4-9(11)7-12-6-5-10(2,3)8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyYDMBODRHMBGUSB-UHFFFAOYSA-M
XLogP3.97
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.97
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

1-(1,4-dithian-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547681
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
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
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium
CID 21470349
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
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87678141) is 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCC(=O)C[S+]1CCC(C)(C)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is YDMBODRHMBGUSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19OS.C4HF9O3S/c1-4-9(11)7-12-6-5-10(2,3)8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 486.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylthiolan-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87678141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).