1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid

C12H16F2O6S — CID 146889970

IUPAC1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)C(O)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O6S/c13-12(14,21(17,18)19)9(15)20-6-10-2-7-1-8(4-10)11(16,3-7)5-10/h7-8,16H,1-6H2,(H,17,18,19)
InChIKeySYZYBMOMASRQSA-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.95
Rot. Bonds4

About 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 146889970) has the molecular formula C12H16F2O6S and a molecular weight of 326.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
PubChem CID146889970
Molecular FormulaC12H16F2O6S
Molecular Weight326.32 g/mol
Exact Mass326.06
IUPAC Name1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)C(O)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O6S/c13-12(14,21(17,18)19)9(15)20-6-10-2-7-1-8(4-10)11(16,3-7)5-10/h7-8,16H,1-6H2,(H,17,18,19)
InChIKeySYZYBMOMASRQSA-UHFFFAOYSA-N
XLogP0.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.95
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

1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid
CID 89099594
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
1,1-difluoro-2-[(6-hydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)methoxy]-2-oxoethanesulfonic acid
CID 163635558
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid (CID 146889970) is 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid is O=C(OCC12CC3CC(C1)C(O)(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is SYZYBMOMASRQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O6S/c13-12(14,21(17,18)19)9(15)20-6-10-2-7-1-8(4-10)11(16,3-7)5-10/h7-8,16H,1-6H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 326.32 g/mol, XLogP of 0.95, 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-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 146889970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).