1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid

C23H22F2O8S — CID 88570390

IUPAC1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1cccc2c(O)cccc12)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C23H22F2O8S/c24-23(25,34(29,30)31)20(28)33-22-10-13-7-14(11-22)9-21(8-13,12-22)19(27)32-18-6-2-3-15-16(18)4-1-5-17(15)26/h1-6,13-14,26H,7-12H2,(H,29,30,31)
InChIKeyGRIKWCKERKGUAV-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.81
Rot. Bonds5

About 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 88570390) has the molecular formula C23H22F2O8S and a molecular weight of 496.48 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid
PubChem CID88570390
Molecular FormulaC23H22F2O8S
Molecular Weight496.48 g/mol
Exact Mass496.10
IUPAC Name1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1cccc2c(O)cccc12)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C23H22F2O8S/c24-23(25,34(29,30)31)20(28)33-22-10-13-7-14(11-22)9-21(8-13,12-22)19(27)32-18-6-2-3-15-16(18)4-1-5-17(15)26/h1-6,13-14,26H,7-12H2,(H,29,30,31)
InChIKeyGRIKWCKERKGUAV-UHFFFAOYSA-N
XLogP3.81
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid (CID 88570390) is 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid is O=C(Oc1cccc2c(O)cccc12)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is GRIKWCKERKGUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O8S/c24-23(25,34(29,30)31)20(28)33-22-10-13-7-14(11-22)9-21(8-13,12-22)19(27)32-18-6-2-3-15-16(18)4-1-5-17(15)26/h1-6,13-14,26H,7-12H2,(H,29,30,31).
What are the key properties of 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 496.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88570390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).