1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

C25H26F2O8S — CID 88570320

IUPAC1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(COc1cccc2ccccc12)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C25H26F2O8S/c26-25(27,36(30,31)32)22(29)34-15-23-9-16-8-17(10-23)12-24(11-16,14-23)35-21(28)13-33-20-7-3-5-18-4-1-2-6-19(18)20/h1-7,16-17H,8-15H2,(H,30,31,32)
InChIKeyDKNNBJZPKOILHK-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.12
Rot. Bonds8

About 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 88570320) has the molecular formula C25H26F2O8S and a molecular weight of 524.54 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID88570320
Molecular FormulaC25H26F2O8S
Molecular Weight524.54 g/mol
Exact Mass524.13
IUPAC Name1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(COc1cccc2ccccc12)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C25H26F2O8S/c26-25(27,36(30,31)32)22(29)34-15-23-9-16-8-17(10-23)12-24(11-16,14-23)35-21(28)13-33-20-7-3-5-18-4-1-2-6-19(18)20/h1-7,16-17H,8-15H2,(H,30,31,32)
InChIKeyDKNNBJZPKOILHK-UHFFFAOYSA-N
XLogP4.12
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 88570320) is 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is O=C(COc1cccc2ccccc12)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is DKNNBJZPKOILHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O8S/c26-25(27,36(30,31)32)22(29)34-15-23-9-16-8-17(10-23)12-24(11-16,14-23)35-21(28)13-33-20-7-3-5-18-4-1-2-6-19(18)20/h1-7,16-17H,8-15H2,(H,30,31,32).
What are the key properties of 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 524.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88570320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).