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

C19H22F2O6S — CID 88971573

IUPAC1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H22F2O6S/c20-19(21,28(24,25)26)16(23)27-11-17-6-12-5-13(7-17)9-18(8-12,10-17)14-1-3-15(22)4-2-14/h1-4,12-13,22H,5-11H2,(H,24,25,26)
InChIKeyYMTKLHPSSTUHDJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.25
Rot. Bonds5

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

1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 88971573) has the molecular formula C19H22F2O6S and a molecular weight of 416.44 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID88971573
Molecular FormulaC19H22F2O6S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H22F2O6S/c20-19(21,28(24,25)26)16(23)27-11-17-6-12-5-13(7-17)9-18(8-12,10-17)14-1-3-15(22)4-2-14/h1-4,12-13,22H,5-11H2,(H,24,25,26)
InChIKeyYMTKLHPSSTUHDJ-UHFFFAOYSA-N
XLogP3.25
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 88971573) is 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is O=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is YMTKLHPSSTUHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O6S/c20-19(21,28(24,25)26)16(23)27-11-17-6-12-5-13(7-17)9-18(8-12,10-17)14-1-3-15(22)4-2-14/h1-4,12-13,22H,5-11H2,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 416.44 g/mol, XLogP of 3.25, 5 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-(4-hydroxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).