1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

C20H24F2O6S — CID 59228921

IUPAC1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O6S/c1-27-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-28-17(23)20(21,22)29(24,25)26/h2-5,13-14H,6-12H2,1H3,(H,24,25,26)
InChIKeyGBQFIMGIVCMCKD-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.56
Rot. Bonds6

About 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 59228921) has the molecular formula C20H24F2O6S and a molecular weight of 430.47 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID59228921
Molecular FormulaC20H24F2O6S
Molecular Weight430.47 g/mol
Exact Mass430.13
IUPAC Name1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O6S/c1-27-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-28-17(23)20(21,22)29(24,25)26/h2-5,13-14H,6-12H2,1H3,(H,24,25,26)
InChIKeyGBQFIMGIVCMCKD-UHFFFAOYSA-N
XLogP3.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 59228921) is 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is GBQFIMGIVCMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O6S/c1-27-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-28-17(23)20(21,22)29(24,25)26/h2-5,13-14H,6-12H2,1H3,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 430.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 59228921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).