[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium

C32H33O4S+ — CID 59349799

IUPAC[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C32H33O4S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32/h3-14,23-25H,15-20H2,1-2H3/q+1
InChIKeyCGTXEDQHEXNZSY-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.47
Rot. Bonds7

About [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59349799) has the molecular formula C32H33O4S+ and a molecular weight of 513.68 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID59349799
Molecular FormulaC32H33O4S+
Molecular Weight513.68 g/mol
Exact Mass513.21
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C32H33O4S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32/h3-14,23-25H,15-20H2,1-2H3/q+1
InChIKeyCGTXEDQHEXNZSY-UHFFFAOYSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 59349837
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
[4-[2-(2-adamantyloxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 158176776
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162087696
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
cyclohexa-2,4-dien-1-yl-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-phenylsulfanium;[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-[(1E,3Z)-penta-1,3-dienyl]-phenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162229909

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium (CID 59349799) is [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is CGTXEDQHEXNZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O4S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32/h3-14,23-25H,15-20H2,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 513.68 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59349799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).