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

C21H24F2O7S — CID 59228920

IUPAC1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C21H24F2O7S/c1-13-2-4-16(5-3-13)17(24)30-20-9-14-6-15(10-20)8-19(7-14,11-20)12-29-18(25)21(22,23)31(26,27)28/h2-5,14-15H,6-12H2,1H3,(H,26,27,28)
InChIKeyLOBHNCBJBDXVBB-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.51
Rot. Bonds6

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

1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 59228920) has the molecular formula C21H24F2O7S and a molecular weight of 458.48 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID59228920
Molecular FormulaC21H24F2O7S
Molecular Weight458.48 g/mol
Exact Mass458.12
IUPAC Name1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C21H24F2O7S/c1-13-2-4-16(5-3-13)17(24)30-20-9-14-6-15(10-20)8-19(7-14,11-20)12-29-18(25)21(22,23)31(26,27)28/h2-5,14-15H,6-12H2,1H3,(H,26,27,28)
InChIKeyLOBHNCBJBDXVBB-UHFFFAOYSA-N
XLogP3.51
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.51
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 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 59228920) is 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is LOBHNCBJBDXVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O7S/c1-13-2-4-16(5-3-13)17(24)30-20-9-14-6-15(10-20)8-19(7-14,11-20)12-29-18(25)21(22,23)31(26,27)28/h2-5,14-15H,6-12H2,1H3,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 458.48 g/mol, XLogP of 3.51, 6 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-(4-methylbenzoyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 59228920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).