1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid

C17H24F2O8S — CID 89409829

IUPAC1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
SMILESCC(O)(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O8S/c1-15(22,8-26-14(21)17(18,19)28(23,24)25)13(20)27-16(2)11-4-9-3-10(6-11)7-12(16)5-9/h9-12,22H,3-8H2,1-2H3,(H,23,24,25)
InChIKeyXOYKLQXLTIXLPP-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.52
Rot. Bonds6

About 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid (PubChem CID 89409829) has the molecular formula C17H24F2O8S and a molecular weight of 426.43 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
PubChem CID89409829
Molecular FormulaC17H24F2O8S
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
SMILESCC(O)(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O8S/c1-15(22,8-26-14(21)17(18,19)28(23,24)25)13(20)27-16(2)11-4-9-3-10(6-11)7-12(16)5-9/h9-12,22H,3-8H2,1-2H3,(H,23,24,25)
InChIKeyXOYKLQXLTIXLPP-UHFFFAOYSA-N
XLogP1.52
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid (CID 89409829) is 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid is CC(O)(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
The InChIKey is XOYKLQXLTIXLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O8S/c1-15(22,8-26-14(21)17(18,19)28(23,24)25)13(20)27-16(2)11-4-9-3-10(6-11)7-12(16)5-9/h9-12,22H,3-8H2,1-2H3,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid has a molecular weight of 426.43 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89409829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).