2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C24H30F2O7S — CID 58363962

IUPAC2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O7S/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31)
InChIKeyQEUXPOHSHGGQOC-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.72
Rot. Bonds8

About 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58363962) has the molecular formula C24H30F2O7S and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58363962
Molecular FormulaC24H30F2O7S
Molecular Weight500.56 g/mol
Exact Mass500.17
IUPAC Name2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O7S/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31)
InChIKeyQEUXPOHSHGGQOC-UHFFFAOYSA-N
XLogP4.72
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58363962) is 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is QEUXPOHSHGGQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O7S/c1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31/h4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 500.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58363962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).