1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid

C14H21FO5S — CID 121382069

IUPAC1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
SMILESCCC(F)(C(=O)OC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C14H21FO5S/c1-2-14(15,21(17,18)19)12(16)20-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyISHJGWYBTJXGNK-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.46
Rot. Bonds4

About 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid

1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid (PubChem CID 121382069) has the molecular formula C14H21FO5S and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
PubChem CID121382069
Molecular FormulaC14H21FO5S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
SMILESCCC(F)(C(=O)OC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C14H21FO5S/c1-2-14(15,21(17,18)19)12(16)20-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyISHJGWYBTJXGNK-UHFFFAOYSA-N
XLogP2.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.46
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

3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
CID 155764690
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 118909140
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid?
The IUPAC name of 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid (CID 121382069) is 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid is CCC(F)(C(=O)OC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid?
The InChIKey is ISHJGWYBTJXGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO5S/c1-2-14(15,21(17,18)19)12(16)20-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid?
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid has a molecular weight of 320.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 121382069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).