1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid

C13H20F2O5S — CID 88967983

IUPAC1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid
SMILESCC1C2CC(CC1(C)OC(=O)C(F)(F)S(=O)(=O)O)C2(C)C
InChIInChI=1S/C13H20F2O5S/c1-7-9-5-8(11(9,2)3)6-12(7,4)20-10(16)13(14,15)21(17,18)19/h7-9H,5-6H2,1-4H3,(H,17,18,19)
InChIKeyOITUVJRZSJUNOU-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.47
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid (PubChem CID 88967983) has the molecular formula C13H20F2O5S and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid
PubChem CID88967983
Molecular FormulaC13H20F2O5S
Molecular Weight326.36 g/mol
Exact Mass326.10
IUPAC Name1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid
SMILESCC1C2CC(CC1(C)OC(=O)C(F)(F)S(=O)(=O)O)C2(C)C
InChIInChI=1S/C13H20F2O5S/c1-7-9-5-8(11(9,2)3)6-12(7,4)20-10(16)13(14,15)21(17,18)19/h7-9H,5-6H2,1-4H3,(H,17,18,19)
InChIKeyOITUVJRZSJUNOU-UHFFFAOYSA-N
XLogP2.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.47
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

2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 163460881
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 89409829
1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 87141641
1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonic acid
CID 89000412
1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid
CID 163727198
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid
CID 147627171
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
CID 134384353
1,1-difluoro-2-[(6-hydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)methoxy]-2-oxoethanesulfonic acid
CID 163635558
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid (CID 88967983) is 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid is CC1C2CC(CC1(C)OC(=O)C(F)(F)S(=O)(=O)O)C2(C)C.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid?
The InChIKey is OITUVJRZSJUNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O5S/c1-7-9-5-8(11(9,2)3)6-12(7,4)20-10(16)13(14,15)21(17,18)19/h7-9H,5-6H2,1-4H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid has a molecular weight of 326.36 g/mol, XLogP of 2.47, 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-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid is sourced from PubChem (CID 88967983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).