1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

C25H31F2O7S2+ — CID 162592068

IUPAC1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(c1ccccc1)C([S+]1CCOCC1)C12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C25H30F2O7S2/c26-25(27,36(30,31)32)22(29)34-16-23-11-17-10-18(12-23)14-24(13-17,15-23)21(35-8-6-33-7-9-35)20(28)19-4-2-1-3-5-19/h1-5,17-18,21H,6-16H2/p+1
InChIKeyOYBKEHSWUPEBOB-UHFFFAOYSA-O
MW545.65 g/mol
LogP3.50
Rot. Bonds8

About 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 162592068) has the molecular formula C25H31F2O7S2+ and a molecular weight of 545.65 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID162592068
Molecular FormulaC25H31F2O7S2+
Molecular Weight545.65 g/mol
Exact Mass545.15
IUPAC Name1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(c1ccccc1)C([S+]1CCOCC1)C12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C25H30F2O7S2/c26-25(27,36(30,31)32)22(29)34-16-23-11-17-10-18(12-23)14-24(13-17,15-23)21(35-8-6-33-7-9-35)20(28)19-4-2-1-3-5-19/h1-5,17-18,21H,6-16H2/p+1
InChIKeyOYBKEHSWUPEBOB-UHFFFAOYSA-O
XLogP3.50
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 162592068) is 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is O=C(c1ccccc1)C([S+]1CCOCC1)C12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is OYBKEHSWUPEBOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30F2O7S2/c26-25(27,36(30,31)32)22(29)34-16-23-11-17-10-18(12-23)14-24(13-17,15-23)21(35-8-6-33-7-9-35)20(28)19-4-2-1-3-5-19/h1-5,17-18,21H,6-16H2/p+1.
What are the key properties of 1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 545.65 g/mol, XLogP of 3.50, 8 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-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 162592068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).