2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid

C14H16F6O6S — CID 87141576

IUPAC2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid
SMILESO=C(OC1C2CC3CC(C2)CC1(O)C3)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C14H16F6O6S/c15-12(27(23,24)25,13(16,17)14(18,19)20)10(21)26-9-8-2-6-1-7(3-8)5-11(9,22)4-6/h6-9,22H,1-5H2,(H,23,24,25)
InChIKeyBCNVXWZOPSSSEQ-UHFFFAOYSA-N
MW426.33 g/mol
LogP2.22
Rot. Bonds4

About 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid

2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid (PubChem CID 87141576) has the molecular formula C14H16F6O6S and a molecular weight of 426.33 g/mol. Its IUPAC name is 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid
PubChem CID87141576
Molecular FormulaC14H16F6O6S
Molecular Weight426.33 g/mol
Exact Mass426.06
IUPAC Name2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid
SMILESO=C(OC1C2CC3CC(C2)CC1(O)C3)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C14H16F6O6S/c15-12(27(23,24)25,13(16,17)14(18,19)20)10(21)26-9-8-2-6-1-7(3-8)5-11(9,22)4-6/h6-9,22H,1-5H2,(H,23,24,25)
InChIKeyBCNVXWZOPSSSEQ-UHFFFAOYSA-N
XLogP2.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
CID 87141687
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate
CID 102065665
1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid
CID 87412498
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
CID 123331204
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
(1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate
CID 163671710
2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 158617836
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid?
The IUPAC name of 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid (CID 87141576) is 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid is O=C(OC1C2CC3CC(C2)CC1(O)C3)C(F)(C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid?
The InChIKey is BCNVXWZOPSSSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O6S/c15-12(27(23,24)25,13(16,17)14(18,19)20)10(21)26-9-8-2-6-1-7(3-8)5-11(9,22)4-6/h6-9,22H,1-5H2,(H,23,24,25).
What are the key properties of 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid?
2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid has a molecular weight of 426.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 87141576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).