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

C18H27F9O4S2 — CID 18547835

IUPACcyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H27OS.C4HF9O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h14H,3-12H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyYRZSGSDLXGBKNS-UHFFFAOYSA-M
MW542.53 g/mol
LogP5.67
Rot. Bonds10

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

cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547835) has the molecular formula C18H27F9O4S2 and a molecular weight of 542.53 g/mol. Its IUPAC name is cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547835
Molecular FormulaC18H27F9O4S2
Molecular Weight542.53 g/mol
Exact Mass542.12
IUPAC Namecyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCC(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H27OS.C4HF9O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h14H,3-12H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyYRZSGSDLXGBKNS-UHFFFAOYSA-M
XLogP5.67
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547835) is cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCC(=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-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is YRZSGSDLXGBKNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27OS.C4HF9O3S/c1-3-4-6-9-13(15)12-16(2)14-10-7-5-8-11-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h14H,3-12H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 542.53 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(2-oxoheptyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).