1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

C15H22F2O6S — CID 162504063

IUPAC1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESCC(C)(O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C15H22F2O6S/c1-13(2,19)14-5-8-3-9(6-14)11(10(4-8)7-14)23-12(18)15(16,17)24(20,21)22/h8-11,19H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyFVVSOZIZGPMJMM-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.98
Rot. Bonds4

About 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 162504063) has the molecular formula C15H22F2O6S and a molecular weight of 368.40 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
PubChem CID162504063
Molecular FormulaC15H22F2O6S
Molecular Weight368.40 g/mol
Exact Mass368.11
IUPAC Name1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESCC(C)(O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C15H22F2O6S/c1-13(2,19)14-5-8-3-9(6-14)11(10(4-8)7-14)23-12(18)15(16,17)24(20,21)22/h8-11,19H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyFVVSOZIZGPMJMM-UHFFFAOYSA-N
XLogP1.98
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89408594
1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
CID 123331204
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 89309933
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
CID 88942468
1,1-difluoro-2-oxo-2-(6-tetracyclo[3.3.1.01,3.07,9]nonanyloxy)ethanesulfonic acid
CID 147627171
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514
1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
CID 87141687

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (CID 162504063) is 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is CC(C)(O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2.
What is the InChIKey of 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is FVVSOZIZGPMJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O6S/c1-13(2,19)14-5-8-3-9(6-14)11(10(4-8)7-14)23-12(18)15(16,17)24(20,21)22/h8-11,19H,3-7H2,1-2H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 368.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 162504063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).