(3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C12H16F2O7S — CID 58969747

IUPAC(3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OC12CC3CC(C1)C(O)C(O)(C3)C2)C(F)(F)SOOO
InChIInChI=1S/C12H16F2O7S/c13-12(14,22-21-20-18)9(16)19-10-2-6-1-7(4-10)8(15)11(17,3-6)5-10/h6-8,15,17-18H,1-5H2
InChIKeyDNSKCDHMZVQHDQ-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.25
Rot. Bonds5

About (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

(3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 58969747) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name(3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID58969747
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name(3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OC12CC3CC(C1)C(O)C(O)(C3)C2)C(F)(F)SOOO
InChIInChI=1S/C12H16F2O7S/c13-12(14,22-21-20-18)9(16)19-10-2-6-1-7(4-10)8(15)11(17,3-6)5-10/h6-8,15,17-18H,1-5H2
InChIKeyDNSKCDHMZVQHDQ-UHFFFAOYSA-N
XLogP1.25
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(4-hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)octanoate
CID 59228942
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
(5-methoxy-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58881576
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814172
1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;ethane;tris(triphenylsulfanium)
CID 158013971
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 58969747) is (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C(OC12CC3CC(C1)C(O)C(O)(C3)C2)C(F)(F)SOOO.
What is the InChIKey of (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is DNSKCDHMZVQHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c13-12(14,22-21-20-18)9(16)19-10-2-6-1-7(4-10)8(15)11(17,3-6)5-10/h6-8,15,17-18H,1-5H2.
What are the key properties of (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
(3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 342.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-1-adamantyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 58969747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).