[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate

C11H16F2O5S — CID 58021748

IUPAC[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CC1CC2CC(F)(F)SOOO
InChIInChI=1S/C11H16F2O5S/c1-6(14)16-10-4-7-2-8(10)3-9(7)5-11(12,13)19-18-17-15/h7-10,15H,2-5H2,1H3
InChIKeyRKRJWGSYRAAJMR-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.02
Rot. Bonds6

About [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate

[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 58021748) has the molecular formula C11H16F2O5S and a molecular weight of 298.31 g/mol. Its IUPAC name is [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID58021748
Molecular FormulaC11H16F2O5S
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CC1CC2CC(F)(F)SOOO
InChIInChI=1S/C11H16F2O5S/c1-6(14)16-10-4-7-2-8(10)3-9(7)5-11(12,13)19-18-17-15/h7-10,15H,2-5H2,1H3
InChIKeyRKRJWGSYRAAJMR-UHFFFAOYSA-N
XLogP3.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58881576
[5-[3,3,3-trifluoro-2-iodooxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 170046372
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 11176707
[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 10261524
[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 155418776
[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163675074
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123796046
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163926721
[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 87413060

Frequently Asked Questions

What is the IUPAC name of [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate (CID 58021748) is [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)OC1CC2CC1CC2CC(F)(F)SOOO.
What is the InChIKey of [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is RKRJWGSYRAAJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5S/c1-6(14)16-10-4-7-2-8(10)3-9(7)5-11(12,13)19-18-17-15/h7-10,15H,2-5H2,1H3.
What are the key properties of [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate?
[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 298.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 58021748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).