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

C10H14F4O6S2 — CID 58021708

IUPAC[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C10H14F4O6S2/c1-22(16,17)18-8-4-5-2-6(8)3-7(5)9(11,12)10(13,14)21-20-19-15/h5-8,15H,2-4H2,1H3
InChIKeyCNYJWTUWSVNKSL-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.67
Rot. Bonds7

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

[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate (PubChem CID 58021708) has the molecular formula C10H14F4O6S2 and a molecular weight of 370.34 g/mol. Its IUPAC name is [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
PubChem CID58021708
Molecular FormulaC10H14F4O6S2
Molecular Weight370.34 g/mol
Exact Mass370.02
IUPAC Name[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C10H14F4O6S2/c1-22(16,17)18-8-4-5-2-6(8)3-7(5)9(11,12)10(13,14)21-20-19-15/h5-8,15H,2-4H2,1H3
InChIKeyCNYJWTUWSVNKSL-UHFFFAOYSA-N
XLogP2.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.67
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': 'Sulfonic_acid_1', '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]-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The IUPAC name of [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate (CID 58021708) is [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate.
What is the SMILES notation for [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The canonical SMILES for [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate is CS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)SOOO.
What is the InChIKey of [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The InChIKey is CNYJWTUWSVNKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F4O6S2/c1-22(16,17)18-8-4-5-2-6(8)3-7(5)9(11,12)10(13,14)21-20-19-15/h5-8,15H,2-4H2,1H3.
What are the key properties of [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
[5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate has a molecular weight of 370.34 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate is sourced from PubChem (CID 58021708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).