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

C14H22F2O5S — CID 58021730

IUPAC2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESOOOSC(F)(F)CC1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H22F2O5S/c15-14(16,22-21-20-17)8-11-6-10-5-9(11)7-12(10)19-13-3-1-2-4-18-13/h9-13,17H,1-8H2
InChIKeyOCLOOKZZCGSMNG-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.00
Rot. Bonds7

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

2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 58021730) has the molecular formula C14H22F2O5S and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID58021730
Molecular FormulaC14H22F2O5S
Molecular Weight340.39 g/mol
Exact Mass340.12
IUPAC Name2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESOOOSC(F)(F)CC1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H22F2O5S/c15-14(16,22-21-20-17)8-11-6-10-5-9(11)7-12(10)19-13-3-1-2-4-18-13/h9-13,17H,1-8H2
InChIKeyOCLOOKZZCGSMNG-UHFFFAOYSA-N
XLogP4.00
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.00
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 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 58021730) is 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane is OOOSC(F)(F)CC1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is OCLOOKZZCGSMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O5S/c15-14(16,22-21-20-17)8-11-6-10-5-9(11)7-12(10)19-13-3-1-2-4-18-13/h9-13,17H,1-8H2.
What are the key properties of 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 340.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 58021730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).