[[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium

C31H32F2O5S2 — CID 58112884

IUPAC[[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)([O-])(O[S+](c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O5S2/c32-31(33,29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)40(35,36,28-14-8-3-9-15-28)38-39(26-10-4-1-5-11-26)27-12-6-2-7-13-27/h1-15,23-25H,16-22H2
InChIKeyNXPPIMYJBISVEI-UHFFFAOYSA-N
MW586.72 g/mol
LogP6.93
Rot. Bonds9

About [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium

[[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium (PubChem CID 58112884) has the molecular formula C31H32F2O5S2 and a molecular weight of 586.72 g/mol. Its IUPAC name is [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium.

Molecular Properties

Compound Name[[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
PubChem CID58112884
Molecular FormulaC31H32F2O5S2
Molecular Weight586.72 g/mol
Exact Mass586.17
IUPAC Name[[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)([O-])(O[S+](c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O5S2/c32-31(33,29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)40(35,36,28-14-8-3-9-15-28)38-39(26-10-4-1-5-11-26)27-12-6-2-7-13-27/h1-15,23-25H,16-22H2
InChIKeyNXPPIMYJBISVEI-UHFFFAOYSA-N
XLogP6.93
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
The IUPAC name of [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium (CID 58112884) is [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium.
What is the SMILES notation for [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
The canonical SMILES for [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)([O-])(O[S+](c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
The InChIKey is NXPPIMYJBISVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O5S2/c32-31(33,29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)40(35,36,28-14-8-3-9-15-28)38-39(26-10-4-1-5-11-26)27-12-6-2-7-13-27/h1-15,23-25H,16-22H2.
What are the key properties of [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
[[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium has a molecular weight of 586.72 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium is sourced from PubChem (CID 58112884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).