1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid

C15H16F8O6S — CID 87412498

IUPAC1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid
SMILESO=C(OC12CC3CC(C1)C(O)C(C3)C2)C(C(F)(F)F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C15H16F8O6S/c16-13(17,15(21,22)23)12(14(18,19)20,30(26,27)28)10(25)29-11-3-6-1-7(4-11)9(24)8(2-6)5-11/h6-9,24H,1-5H2,(H,26,27,28)
InChIKeyPMQJEUAYTYJXAM-UHFFFAOYSA-N
MW476.34 g/mol
LogP2.86
Rot. Bonds4

About 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid

1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid (PubChem CID 87412498) has the molecular formula C15H16F8O6S and a molecular weight of 476.34 g/mol. Its IUPAC name is 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid
PubChem CID87412498
Molecular FormulaC15H16F8O6S
Molecular Weight476.34 g/mol
Exact Mass476.05
IUPAC Name1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid
SMILESO=C(OC12CC3CC(C1)C(O)C(C3)C2)C(C(F)(F)F)(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C15H16F8O6S/c16-13(17,15(21,22)23)12(14(18,19)20,30(26,27)28)10(25)29-11-3-6-1-7(4-11)9(24)8(2-6)5-11/h6-9,24H,1-5H2,(H,26,27,28)
InChIKeyPMQJEUAYTYJXAM-UHFFFAOYSA-N
XLogP2.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 52.86
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'}

Analyze 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid with MolForge

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Related Compounds

3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxycarbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 118265580
1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
CID 87141687
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid
CID 118651847
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate
CID 59228942
2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid
CID 87141576
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid (CID 87412498) is 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid is O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(C(F)(F)F)(C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid?
The InChIKey is PMQJEUAYTYJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F8O6S/c16-13(17,15(21,22)23)12(14(18,19)20,30(26,27)28)10(25)29-11-3-6-1-7(4-11)9(24)8(2-6)5-11/h6-9,24H,1-5H2,(H,26,27,28).
What are the key properties of 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid?
1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid has a molecular weight of 476.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid is sourced from PubChem (CID 87412498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).