cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C24H40O5S2 — CID 18548021

IUPACcyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[S+](CC(=O)C1CCCC1)C1CCCCC1
InChIInChI=1S/C14H25OS.C10H16O4S/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h12-13H,2-11H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyIXVHZJSFWQHWFO-UHFFFAOYSA-M
MW472.71 g/mol
LogP4.25
Rot. Bonds6

About cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 18548021) has the molecular formula C24H40O5S2 and a molecular weight of 472.71 g/mol. Its IUPAC name is cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Namecyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID18548021
Molecular FormulaC24H40O5S2
Molecular Weight472.71 g/mol
Exact Mass472.23
IUPAC Namecyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[S+](CC(=O)C1CCCC1)C1CCCCC1
InChIInChI=1S/C14H25OS.C10H16O4S/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h12-13H,2-11H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyIXVHZJSFWQHWFO-UHFFFAOYSA-M
XLogP4.25
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 18548021) is cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.C[S+](CC(=O)C1CCCC1)C1CCCCC1.
What is the InChIKey of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is IXVHZJSFWQHWFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25OS.C10H16O4S/c1-16(13-9-3-2-4-10-13)11-14(15)12-7-5-6-8-12;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h12-13H,2-11H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 472.71 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 18548021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).