3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

C13H16F4O5S — CID 89040622

IUPAC3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C13H16F4O5S/c14-12(13(15,16)17,23(19,20)21)10(18)22-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,19,20,21)
InChIKeyIMZRTZHPHLVBSA-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.61
Rot. Bonds3

About 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (PubChem CID 89040622) has the molecular formula C13H16F4O5S and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
PubChem CID89040622
Molecular FormulaC13H16F4O5S
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C13H16F4O5S/c14-12(13(15,16)17,23(19,20)21)10(18)22-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,19,20,21)
InChIKeyIMZRTZHPHLVBSA-UHFFFAOYSA-N
XLogP2.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
CID 118265112
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid
CID 139393154
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1,1,1,3,3,4,4,4-octafluoro-2-[(4-hydroxy-1-adamantyl)oxycarbonyl]butane-2-sulfonic acid
CID 87412498
1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
CID 155764690
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
2,3,3,4,4,4-hexafluoro-1-[(1-hydroxy-2-adamantyl)oxy]-1-oxobutane-2-sulfonic acid
CID 87141576
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
(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 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The IUPAC name of 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (CID 89040622) is 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The InChIKey is IMZRTZHPHLVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O5S/c14-12(13(15,16)17,23(19,20)21)10(18)22-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,19,20,21).
What are the key properties of 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid has a molecular weight of 360.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 89040622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).