1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C12H18F2O6S2 — CID 58436039

IUPAC1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)CC(F)(F)SOOO)C(=O)C2
InChIInChI=1S/C12H18F2O6S2/c1-10(2)8-3-4-11(10,9(15)5-8)6-22(17,18)7-12(13,14)21-20-19-16/h8,16H,3-7H2,1-2H3
InChIKeyNUKJPBMBQNBRAP-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.46
Rot. Bonds7

About 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 58436039) has the molecular formula C12H18F2O6S2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID58436039
Molecular FormulaC12H18F2O6S2
Molecular Weight360.40 g/mol
Exact Mass360.05
IUPAC Name1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)CC(F)(F)SOOO)C(=O)C2
InChIInChI=1S/C12H18F2O6S2/c1-10(2)8-3-4-11(10,9(15)5-8)6-22(17,18)7-12(13,14)21-20-19-16/h8,16H,3-7H2,1-2H3
InChIKeyNUKJPBMBQNBRAP-UHFFFAOYSA-N
XLogP2.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 58436039) is 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)CC(F)(F)SOOO)C(=O)C2.
What is the InChIKey of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is NUKJPBMBQNBRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O6S2/c1-10(2)8-3-4-11(10,9(15)5-8)6-22(17,18)7-12(13,14)21-20-19-16/h8,16H,3-7H2,1-2H3.
What are the key properties of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 360.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58436039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).