tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate

C14H20F4O6S — CID 58021691

IUPACtert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C14H20F4O6S/c1-12(2,3)22-11(19)21-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25-24-23-20/h7-10,20H,4-6H2,1-3H3
InChIKeyYDYVOIZZNYPABW-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate

tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate (PubChem CID 58021691) has the molecular formula C14H20F4O6S and a molecular weight of 392.37 g/mol. Its IUPAC name is tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate
PubChem CID58021691
Molecular FormulaC14H20F4O6S
Molecular Weight392.37 g/mol
Exact Mass392.09
IUPAC Nametert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C14H20F4O6S/c1-12(2,3)22-11(19)21-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25-24-23-20/h7-10,20H,4-6H2,1-3H3
InChIKeyYDYVOIZZNYPABW-UHFFFAOYSA-N
XLogP4.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate?
The IUPAC name of tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate (CID 58021691) is tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate.
What is the SMILES notation for tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate?
The canonical SMILES for tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate is CC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO.
What is the InChIKey of tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate?
The InChIKey is YDYVOIZZNYPABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O6S/c1-12(2,3)22-11(19)21-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)25-24-23-20/h7-10,20H,4-6H2,1-3H3.
What are the key properties of tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate?
tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate has a molecular weight of 392.37 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] carbonate is sourced from PubChem (CID 58021691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).