1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid

C12H18F2O6S — CID 89082668

IUPAC1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC1CC2CCCC(C2)C1O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O6S/c13-12(14,21(17,18)19)11(16)20-6-9-5-7-2-1-3-8(4-7)10(9)15/h7-10,15H,1-6H2,(H,17,18,19)
InChIKeyKPIALWHPORAFOJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.20
Rot. Bonds4

About 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 89082668) has the molecular formula C12H18F2O6S and a molecular weight of 328.33 g/mol. Its IUPAC name is 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
PubChem CID89082668
Molecular FormulaC12H18F2O6S
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC1CC2CCCC(C2)C1O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O6S/c13-12(14,21(17,18)19)11(16)20-6-9-5-7-2-1-3-8(4-7)10(9)15/h7-10,15H,1-6H2,(H,17,18,19)
InChIKeyKPIALWHPORAFOJ-UHFFFAOYSA-N
XLogP1.20
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 166978115
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 126548339
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89393189
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
CID 129190016
2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 146637129
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid
CID 59228952
2-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88902108

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid (CID 89082668) is 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid is O=C(OCC1CC2CCCC(C2)C1O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is KPIALWHPORAFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O6S/c13-12(14,21(17,18)19)11(16)20-6-9-5-7-2-1-3-8(4-7)10(9)15/h7-10,15H,1-6H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 328.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89082668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).