[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C19H21F2O6S- — CID 59602111

IUPAC[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C19H22F2O6S/c20-19(21,28-27-26-24)16(23)25-11-17-6-12-5-13(7-17)9-18(8-12,10-17)14-1-3-15(22)4-2-14/h1-4,12-13,22,24H,5-11H2/p-1
InChIKeyHJQUBQXLYGBRNO-UHFFFAOYSA-M
MW415.43 g/mol
LogP3.24
Rot. Bonds7

About [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59602111) has the molecular formula C19H21F2O6S- and a molecular weight of 415.43 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59602111
Molecular FormulaC19H21F2O6S-
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C19H22F2O6S/c20-19(21,28-27-26-24)16(23)25-11-17-6-12-5-13(7-17)9-18(8-12,10-17)14-1-3-15(22)4-2-14/h1-4,12-13,22,24H,5-11H2/p-1
InChIKeyHJQUBQXLYGBRNO-UHFFFAOYSA-M
XLogP3.24
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.24
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'}

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Related Compounds

Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 3-(4-hydroxyphenyl)-, methyl ester
CID 64604
[(5R,6R)-5,6-bis(4-hydroxyphenyl)-6-methyloctyl] acetate
CID 73346709
2-Fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1-adamantyl]phenol
CID 21945555
[4-(1-Adamantyl)phenyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760210
[4-(1-Adamantyl)phenyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760211
[3-(4-Methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760494
[3-(4-Methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760495
[3-(4-Methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59171084
[3-(4-Methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59171085
1,1-Difluoro-2-[[3-(4-methoxyphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 59228921
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360519
[3-(4-Hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59602112

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59602111) is [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)SOO[O-].
What is the InChIKey of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is HJQUBQXLYGBRNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22F2O6S/c20-19(21,28-27-26-24)16(23)25-11-17-6-12-5-13(7-17)9-18(8-12,10-17)14-1-3-15(22)4-2-14/h1-4,12-13,22,24H,5-11H2/p-1.
What are the key properties of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 415.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59602111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).