1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid

C16H18F2N2O7S — CID 88863070

IUPAC1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)n1ccnc1
InChIInChI=1S/C16H18F2N2O7S/c17-16(18,28(23,24)25)12(21)26-14-4-10-3-11(5-14)7-15(6-10,8-14)27-13(22)20-2-1-19-9-20/h1-2,9-11H,3-8H2,(H,23,24,25)
InChIKeyQSMDREPNMUUULZ-UHFFFAOYSA-N
MW420.39 g/mol
LogP1.98
Rot. Bonds4

About 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 88863070) has the molecular formula C16H18F2N2O7S and a molecular weight of 420.39 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid
PubChem CID88863070
Molecular FormulaC16H18F2N2O7S
Molecular Weight420.39 g/mol
Exact Mass420.08
IUPAC Name1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)n1ccnc1
InChIInChI=1S/C16H18F2N2O7S/c17-16(18,28(23,24)25)12(21)26-14-4-10-3-11(5-14)7-15(6-10,8-14)27-13(22)20-2-1-19-9-20/h1-2,9-11H,3-8H2,(H,23,24,25)
InChIKeyQSMDREPNMUUULZ-UHFFFAOYSA-N
XLogP1.98
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-difluoropropanoyloxy)-1-adamantyl] imidazole-1-carboxylate
CID 58400479
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid
CID 58400478
1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88570390
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
CID 157296001
CID 157296001
1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
CID 88954565
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 135157369
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87205461

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid (CID 88863070) is 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid is O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)n1ccnc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is QSMDREPNMUUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O7S/c17-16(18,28(23,24)25)12(21)26-14-4-10-3-11(5-14)7-15(6-10,8-14)27-13(22)20-2-1-19-9-20/h1-2,9-11H,3-8H2,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 420.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88863070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).