[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium

C29H27O3S+ — CID 171721614

IUPAC[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27O3S/c30-27-22-15-20-16-23(27)19-29(17-20,18-22)32-28(31)21-11-13-26(14-12-21)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,20,22-23H,15-19H2/q+1
InChIKeyLJTUCVHEANKYPQ-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.09
Rot. Bonds5

About [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium

[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium (PubChem CID 171721614) has the molecular formula C29H27O3S+ and a molecular weight of 455.60 g/mol. Its IUPAC name is [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
PubChem CID171721614
Molecular FormulaC29H27O3S+
Molecular Weight455.60 g/mol
Exact Mass455.17
IUPAC Name[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27O3S/c30-27-22-15-20-16-23(27)19-29(17-20,18-22)32-28(31)21-11-13-26(14-12-21)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,20,22-23H,15-19H2/q+1
InChIKeyLJTUCVHEANKYPQ-UHFFFAOYSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl benzoate
CID 2753105
(4-oxo-1-adamantyl) pyridine-3-carboxylate
CID 14494833
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
CID 90246339
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378
1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 59349837
[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
CID 169017681
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705

Frequently Asked Questions

What is the IUPAC name of [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium (CID 171721614) is [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium is O=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium?
The InChIKey is LJTUCVHEANKYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O3S/c30-27-22-15-20-16-23(27)19-29(17-20,18-22)32-28(31)21-11-13-26(14-12-21)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,20,22-23H,15-19H2/q+1.
What are the key properties of [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium?
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium has a molecular weight of 455.60 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 171721614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).