methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H19F9O4S2 — CID 18681432

IUPACmethyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC[S+](C)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19OS.C4HF9O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10H,3-8H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyAEOAXMQMCZDGLC-UHFFFAOYSA-M
MW486.42 g/mol
LogP4.11
Rot. Bonds6

About methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18681432) has the molecular formula C14H19F9O4S2 and a molecular weight of 486.42 g/mol. Its IUPAC name is methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namemethyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18681432
Molecular FormulaC14H19F9O4S2
Molecular Weight486.42 g/mol
Exact Mass486.06
IUPAC Namemethyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCC[S+](C)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19OS.C4HF9O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10H,3-8H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyAEOAXMQMCZDGLC-UHFFFAOYSA-M
XLogP4.11
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 ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18681432) is methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCC[S+](C)C1CCCCC1=O.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is AEOAXMQMCZDGLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19OS.C4HF9O3S/c1-3-8-12(2)10-7-5-4-6-9(10)11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10H,3-8H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 486.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-oxocyclohexyl)-propylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18681432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).