(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate

C14H20O6S — CID 59344314

IUPAC(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCC(C)(SOOO)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H20O6S/c1-13(2,21-20-19-17)12(16)18-14-5-8-3-9(6-14)11(15)10(4-8)7-14/h8-10,17H,3-7H2,1-2H3
InChIKeyUIRJSXSAAUKTQF-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.53
Rot. Bonds5

About (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate

(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate (PubChem CID 59344314) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
PubChem CID59344314
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCC(C)(SOOO)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H20O6S/c1-13(2,21-20-19-17)12(16)18-14-5-8-3-9(6-14)11(15)10(4-8)7-14/h8-10,17H,3-7H2,1-2H3
InChIKeyUIRJSXSAAUKTQF-UHFFFAOYSA-N
XLogP2.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate with MolForge

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Related Compounds

4-Oxo-1-adamantyl acetate
CID 2843184
(4-Oxo-1-adamantyl) 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 57760048
(4-Oxo-1-adamantyl) 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 57760049
Sodium (4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760082
(4-Oxo-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760083
(4-Oxo-1-adamantyl) 3,3,3-trifluoro-2-oxidoperoxysulfanyl-2-(trifluoromethyl)propanoate
CID 57760141
(4-Oxo-1-adamantyl) 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 57760142
(4-Oxo-1-adamantyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 57760144
(4-Oxo-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)propanoate
CID 57760145
(4-Oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760183
(4-Oxo-1-adamantyl) 2-fluoro-2-oxidoperoxysulfanyloctanoate
CID 57797322
(4-Oxo-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate
CID 57797323

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate (CID 59344314) is (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate is CC(C)(SOOO)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The InChIKey is UIRJSXSAAUKTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-13(2,21-20-19-17)12(16)18-14-5-8-3-9(6-14)11(15)10(4-8)7-14/h8-10,17H,3-7H2,1-2H3.
What are the key properties of (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate?
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 316.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 59344314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).