(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate

C26H30F4O12S2-2 — CID 159366412

IUPAC(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate
SMILESO=C1C2CC3CC(C2)C(C(=O)OCC(F)(F)SOO[O-])C1C3.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)SOO[O-])(C3)C2
InChIInChI=1S/2C13H16F2O6S/c14-13(15,22-21-20-18)6-19-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,22-21-20-18)5-19-12(17)10-7-1-6-2-8(4-7)11(16)9(10)3-6/h7-9,18H,1-6H2;6-10,18H,1-5H2/p-2
InChIKeyLJEMFJDPCMVJRC-UHFFFAOYSA-L
MW674.64 g/mol
LogP2.63
Rot. Bonds12

About (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate

(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate (PubChem CID 159366412) has the molecular formula C26H30F4O12S2-2 and a molecular weight of 674.64 g/mol. Its IUPAC name is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate
PubChem CID159366412
Molecular FormulaC26H30F4O12S2-2
Molecular Weight674.64 g/mol
Exact Mass674.11
IUPAC Name(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate
SMILESO=C1C2CC3CC(C2)C(C(=O)OCC(F)(F)SOO[O-])C1C3.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)SOO[O-])(C3)C2
InChIInChI=1S/2C13H16F2O6S/c14-13(15,22-21-20-18)6-19-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,22-21-20-18)5-19-12(17)10-7-1-6-2-8(4-7)11(16)9(10)3-6/h7-9,18H,1-6H2;6-10,18H,1-5H2/p-2
InChIKeyLJEMFJDPCMVJRC-UHFFFAOYSA-L
XLogP2.63
TPSA169.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.64
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid
CID 157461039
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
CID 58264832
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
(2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 158483910
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate
CID 158930704
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623272
(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
CID 99935696
(1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid
CID 11859729
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate
CID 59440667
[1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 163846189
(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89069335
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate?
The IUPAC name of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate (CID 159366412) is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate.
What is the SMILES notation for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate?
The canonical SMILES for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate is O=C1C2CC3CC(C2)C(C(=O)OCC(F)(F)SOO[O-])C1C3.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)SOO[O-])(C3)C2.
What is the InChIKey of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate?
The InChIKey is LJEMFJDPCMVJRC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H16F2O6S/c14-13(15,22-21-20-18)6-19-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,22-21-20-18)5-19-12(17)10-7-1-6-2-8(4-7)11(16)9(10)3-6/h7-9,18H,1-6H2;6-10,18H,1-5H2/p-2.
What are the key properties of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate?
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate has a molecular weight of 674.64 g/mol, XLogP of 2.63, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-1-carboxylate;(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-oxoadamantane-2-carboxylate is sourced from PubChem (CID 159366412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).