1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid

C12H16F2O5S — CID 87141584

IUPAC1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid
SMILESO=C(OC1CC2CC1C1CCCC21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O5S/c13-12(14,20(16,17)18)11(15)19-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,16,17,18)
InChIKeyWTWZAGGAVHPSMS-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.83
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid (PubChem CID 87141584) has the molecular formula C12H16F2O5S and a molecular weight of 310.32 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid
PubChem CID87141584
Molecular FormulaC12H16F2O5S
Molecular Weight310.32 g/mol
Exact Mass310.07
IUPAC Name1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid
SMILESO=C(OC1CC2CC1C1CCCC21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O5S/c13-12(14,20(16,17)18)11(15)19-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,16,17,18)
InChIKeyWTWZAGGAVHPSMS-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760362
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760363
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760549
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760550
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate
CID 58021610
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid
CID 58021611
[5-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 58021748
1,1-Difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
CID 58091913
1,1,3,3,3-Pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid
CID 58091930
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate
CID 58122706
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
CID 58122707
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoroacetate
CID 58225878

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid (CID 87141584) is 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid is O=C(OC1CC2CC1C1CCCC21)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid?
The InChIKey is WTWZAGGAVHPSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O5S/c13-12(14,20(16,17)18)11(15)19-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid has a molecular weight of 310.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid is sourced from PubChem (CID 87141584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).