2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C20H22F2O7S — CID 87412479

IUPAC2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22F2O7S/c21-20(22,30(25,26)27)18(24)28-11-17(23)29-16-3-1-15(2-4-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,25,26,27)
InChIKeyWHTPPOHPOVBNOH-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.08
Rot. Bonds6

About 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87412479) has the molecular formula C20H22F2O7S and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87412479
Molecular FormulaC20H22F2O7S
Molecular Weight444.45 g/mol
Exact Mass444.11
IUPAC Name2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22F2O7S/c21-20(22,30(25,26)27)18(24)28-11-17(23)29-16-3-1-15(2-4-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,25,26,27)
InChIKeyWHTPPOHPOVBNOH-UHFFFAOYSA-N
XLogP3.08
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 87412479) is 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is WHTPPOHPOVBNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O7S/c21-20(22,30(25,26)27)18(24)28-11-17(23)29-16-3-1-15(2-4-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,25,26,27).
What are the key properties of 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 444.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-adamantyl)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87412479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).