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

C23H22F2O7S — CID 88570321

IUPAC1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1cccc2ccccc12)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C23H22F2O7S/c24-23(25,33(28,29)30)20(27)32-22-11-14-8-15(12-22)10-21(9-14,13-22)19(26)31-18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13H2,(H,28,29,30)
InChIKeyUEAUTCABFGKIJN-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.11
Rot. Bonds5

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

1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid (PubChem CID 88570321) has the molecular formula C23H22F2O7S and a molecular weight of 480.49 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid
PubChem CID88570321
Molecular FormulaC23H22F2O7S
Molecular Weight480.49 g/mol
Exact Mass480.11
IUPAC Name1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1cccc2ccccc12)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C23H22F2O7S/c24-23(25,33(28,29)30)20(27)32-22-11-14-8-15(12-22)10-21(9-14,13-22)19(26)31-18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13H2,(H,28,29,30)
InChIKeyUEAUTCABFGKIJN-UHFFFAOYSA-N
XLogP4.11
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.11
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 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid (CID 88570321) is 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid is O=C(Oc1cccc2ccccc12)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is UEAUTCABFGKIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O7S/c24-23(25,33(28,29)30)20(27)32-22-11-14-8-15(12-22)10-21(9-14,13-22)19(26)31-18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13H2,(H,28,29,30).
What are the key properties of 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 480.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88570321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).