[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'}

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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).