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

C19H22F2O6S — CID 59602112

IUPAC[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)SOOO
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
InChIKeyHJQUBQXLYGBRNO-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.44
Rot. Bonds7

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

[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59602112) has the molecular formula C19H22F2O6S and a molecular weight of 416.44 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59602112
Molecular FormulaC19H22F2O6S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)SOOO
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
InChIKeyHJQUBQXLYGBRNO-UHFFFAOYSA-N
XLogP4.44
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59602112) is [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C(OCC12CC3CC(C1)CC(c1ccc(O)cc1)(C3)C2)C(F)(F)SOOO.
What is the InChIKey of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is HJQUBQXLYGBRNO-UHFFFAOYSA-N. 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.
What are the key properties of [3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[3-(4-hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 416.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 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-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59602112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).