5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol

C9H12F4O4S — CID 58021743

IUPAC5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol
SMILESOOOSC(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18-17-16-15)6-2-5-1-4(6)3-7(5)14/h4-7,14-15H,1-3H2
InChIKeyOHALUCMUSGFZKA-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.69
Rot. Bonds5

About 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol

5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 58021743) has the molecular formula C9H12F4O4S and a molecular weight of 292.25 g/mol. Its IUPAC name is 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID58021743
Molecular FormulaC9H12F4O4S
Molecular Weight292.25 g/mol
Exact Mass292.04
IUPAC Name5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol
SMILESOOOSC(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18-17-16-15)6-2-5-1-4(6)3-7(5)14/h4-7,14-15H,1-3H2
InChIKeyOHALUCMUSGFZKA-UHFFFAOYSA-N
XLogP2.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
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 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol (CID 58021743) is 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol is OOOSC(F)(F)C(F)(F)C1CC2CC1CC2O.
What is the InChIKey of 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is OHALUCMUSGFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18-17-16-15)6-2-5-1-4(6)3-7(5)14/h4-7,14-15H,1-3H2.
What are the key properties of 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol?
5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 292.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 58021743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).