5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid

C20H27F3O9S — CID 166874372

IUPAC5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid
SMILESO=C(O)CCCC(=O)OC12CC3CC(C1)CC(C(=O)OCCC(C(F)(F)F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C20H27F3O9S/c21-20(22,23)14(33(28,29)30)4-5-31-17(27)18-7-12-6-13(8-18)10-19(9-12,11-18)32-16(26)3-1-2-15(24)25/h12-14H,1-11H2,(H,24,25)(H,28,29,30)
InChIKeyYPOPDECOPBPFIF-UHFFFAOYSA-N
MW500.49 g/mol
LogP2.88
Rot. Bonds10

About 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid

5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid (PubChem CID 166874372) has the molecular formula C20H27F3O9S and a molecular weight of 500.49 g/mol. Its IUPAC name is 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid
PubChem CID166874372
Molecular FormulaC20H27F3O9S
Molecular Weight500.49 g/mol
Exact Mass500.13
IUPAC Name5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid
SMILESO=C(O)CCCC(=O)OC12CC3CC(C1)CC(C(=O)OCCC(C(F)(F)F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C20H27F3O9S/c21-20(22,23)14(33(28,29)30)4-5-31-17(27)18-7-12-6-13(8-18)10-19(9-12,11-18)32-16(26)3-1-2-15(24)25/h12-14H,1-11H2,(H,24,25)(H,28,29,30)
InChIKeyYPOPDECOPBPFIF-UHFFFAOYSA-N
XLogP2.88
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid
CID 164747449
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
sodium 1,1,2,2-tetrafluoro-4-[3-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)acetyl]oxyadamantane-1-carbonyl]oxybutane-1-sulfonate
CID 140667882
3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid
CID 159417260
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
CID 88856240
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
CID 170100615

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid?
The IUPAC name of 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid (CID 166874372) is 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid?
The canonical SMILES for 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid is O=C(O)CCCC(=O)OC12CC3CC(C1)CC(C(=O)OCCC(C(F)(F)F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid?
The InChIKey is YPOPDECOPBPFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O9S/c21-20(22,23)14(33(28,29)30)4-5-31-17(27)18-7-12-6-13(8-18)10-19(9-12,11-18)32-16(26)3-1-2-15(24)25/h12-14H,1-11H2,(H,24,25)(H,28,29,30).
What are the key properties of 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid?
5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid has a molecular weight of 500.49 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid is sourced from PubChem (CID 166874372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).