2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane

C14H20F4O5S — CID 58021693

IUPAC2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESOOOSC(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24-23-22-19)10-6-9-5-8(10)7-11(9)21-12-3-1-2-4-20-12/h8-12,19H,1-7H2
InChIKeyHLBDLNRTBJOECJ-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.24
Rot. Bonds7

About 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane

2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 58021693) has the molecular formula C14H20F4O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID58021693
Molecular FormulaC14H20F4O5S
Molecular Weight376.37 g/mol
Exact Mass376.10
IUPAC Name2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESOOOSC(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24-23-22-19)10-6-9-5-8(10)7-11(9)21-12-3-1-2-4-20-12/h8-12,19H,1-7H2
InChIKeyHLBDLNRTBJOECJ-UHFFFAOYSA-N
XLogP4.24
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 58021693) is 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane is OOOSC(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is HLBDLNRTBJOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24-23-22-19)10-6-9-5-8(10)7-11(9)21-12-3-1-2-4-20-12/h8-12,19H,1-7H2.
What are the key properties of 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 376.37 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 58021693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).