(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H19F9O4S2 — CID 18547603

IUPAC(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[S+](C)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19OS.C4HF9O3S/c1-12(2)8-10(11)9-6-4-3-5-7-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9H,3-8H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyHBIQZIXGDINAFY-UHFFFAOYSA-M
MW486.42 g/mol
LogP3.97
Rot. Bonds6

About (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547603) has the molecular formula C14H19F9O4S2 and a molecular weight of 486.42 g/mol. Its IUPAC name is (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547603
Molecular FormulaC14H19F9O4S2
Molecular Weight486.42 g/mol
Exact Mass486.06
IUPAC Name(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[S+](C)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19OS.C4HF9O3S/c1-12(2)8-10(11)9-6-4-3-5-7-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9H,3-8H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyHBIQZIXGDINAFY-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'}

Analyze (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-Cyclohexyl-2-(dimethyl-lambda4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone
CID 134920682
1-Cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
CID 135084179
4-[2,2-Bis(trifluoromethylsulfonyl)ethyl]-2,6-dimethylheptane-3,5-dione
CID 102334643
(2-Cyclopentyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 17822148
(2-Cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547416
Cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547430
Cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547441
Tert-butyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547469
Dimethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547505
Dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate
CID 18547517
Dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547531
(2-Cyclopentyl-2-oxoethyl)-dimethylsulfanium;trifluoromethanesulfonate
CID 18547551

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547603) is (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C[S+](C)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is HBIQZIXGDINAFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19OS.C4HF9O3S/c1-12(2)8-10(11)9-6-4-3-5-7-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9H,3-8H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;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 (2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).