[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium

C39H41O5S+ — CID 166021523

IUPAC[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1OCc1ccc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C39H41O5S/c1-39(30-20-28-19-29(22-30)23-31(39)21-28)44-38(40)26-42-32-15-13-27(14-16-32)25-43-37-24-35(17-18-36(37)41-2)45(33-9-5-3-6-10-33)34-11-7-4-8-12-34/h3-18,24,28-31H,19-23,25-26H2,1-2H3/q+1
InChIKeySCOCVISMOVZNEC-UHFFFAOYSA-N
MW621.82 g/mol
LogP8.51
Rot. Bonds11

About [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium

[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium (PubChem CID 166021523) has the molecular formula C39H41O5S+ and a molecular weight of 621.82 g/mol. Its IUPAC name is [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
PubChem CID166021523
Molecular FormulaC39H41O5S+
Molecular Weight621.82 g/mol
Exact Mass621.27
IUPAC Name[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1OCc1ccc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C39H41O5S/c1-39(30-20-28-19-29(22-30)23-31(39)21-28)44-38(40)26-42-32-15-13-27(14-16-32)25-43-37-24-35(17-18-36(37)41-2)45(33-9-5-3-6-10-33)34-11-7-4-8-12-34/h3-18,24,28-31H,19-23,25-26H2,1-2H3/q+1
InChIKeySCOCVISMOVZNEC-UHFFFAOYSA-N
XLogP8.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
[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
[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
tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
CID 169076981
bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
CID 167688186
(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
CID 154612816
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylazanium
CID 163755609
bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
CID 162490159

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium (CID 166021523) is [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium is COc1ccc([S+](c2ccccc2)c2ccccc2)cc1OCc1ccc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?
The InChIKey is SCOCVISMOVZNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41O5S/c1-39(30-20-28-19-29(22-30)23-31(39)21-28)44-38(40)26-42-32-15-13-27(14-16-32)25-43-37-24-35(17-18-36(37)41-2)45(33-9-5-3-6-10-33)34-11-7-4-8-12-34/h3-18,24,28-31H,19-23,25-26H2,1-2H3/q+1.
What are the key properties of [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium has a molecular weight of 621.82 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 166021523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).