cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C17H25F9O4S2 — CID 18547985

IUPACcyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H25OS.C4HF9O3S/c1-3-4-8-12(14)11-15(2)13-9-6-5-7-10-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13H,3-11H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyUQXSVDXMOZAONY-UHFFFAOYSA-M
MW528.50 g/mol
LogP5.28
Rot. Bonds9

About cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547985) has the molecular formula C17H25F9O4S2 and a molecular weight of 528.50 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547985
Molecular FormulaC17H25F9O4S2
Molecular Weight528.50 g/mol
Exact Mass528.11
IUPAC Namecyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H25OS.C4HF9O3S/c1-3-4-8-12(14)11-15(2)13-9-6-5-7-10-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13H,3-11H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyUQXSVDXMOZAONY-UHFFFAOYSA-M
XLogP5.28
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 55.28
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 cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547985) is cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is UQXSVDXMOZAONY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25OS.C4HF9O3S/c1-3-4-8-12(14)11-15(2)13-9-6-5-7-10-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13H,3-11H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 528.50 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).