2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane

C13H20F4O4S — CID 58021744

IUPAC2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane
SMILESCC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C13H20F4O4S/c1-11(2,3)19-10-6-7-4-8(10)5-9(7)12(14,15)13(16,17)22-21-20-18/h7-10,18H,4-6H2,1-3H3
InChIKeyRASLTEXGGVBVTL-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.51
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane

2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 58021744) has the molecular formula C13H20F4O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID58021744
Molecular FormulaC13H20F4O4S
Molecular Weight348.36 g/mol
Exact Mass348.10
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane
SMILESCC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C13H20F4O4S/c1-11(2,3)19-10-6-7-4-8(10)5-9(7)12(14,15)13(16,17)22-21-20-18/h7-10,18H,4-6H2,1-3H3
InChIKeyRASLTEXGGVBVTL-UHFFFAOYSA-N
XLogP4.51
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane (CID 58021744) is 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane is CC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is RASLTEXGGVBVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O4S/c1-11(2,3)19-10-6-7-4-8(10)5-9(7)12(14,15)13(16,17)22-21-20-18/h7-10,18H,4-6H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane?
2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 348.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 58021744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).