[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C33H31O4S+ — CID 169017878

IUPAC[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)c1coc2ccccc12
InChIInChI=1S/C33H31O4S/c1-23-19-27(38(25-13-7-5-8-14-25)26-15-9-6-10-16-26)20-24(2)32(23)36-22-31(34)37-33(3,4)29-21-35-30-18-12-11-17-28(29)30/h5-21H,22H2,1-4H3/q+1
InChIKeyAXUSGDSNZRXAEK-UHFFFAOYSA-N
MW523.67 g/mol
LogP8.00
Rot. Bonds8

About [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 169017878) has the molecular formula C33H31O4S+ and a molecular weight of 523.67 g/mol. Its IUPAC name is [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID169017878
Molecular FormulaC33H31O4S+
Molecular Weight523.67 g/mol
Exact Mass523.19
IUPAC Name[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)c1coc2ccccc12
InChIInChI=1S/C33H31O4S/c1-23-19-27(38(25-13-7-5-8-14-25)26-15-9-6-10-16-26)20-24(2)32(23)36-22-31(34)37-33(3,4)29-21-35-30-18-12-11-17-28(29)30/h5-21H,22H2,1-4H3/q+1
InChIKeyAXUSGDSNZRXAEK-UHFFFAOYSA-N
XLogP8.00
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
CID 140622341
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
[4-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 163526354
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 153282711
dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium
CID 158548261

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 169017878) is [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)c1coc2ccccc12.
What is the InChIKey of [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is AXUSGDSNZRXAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31O4S/c1-23-19-27(38(25-13-7-5-8-14-25)26-15-9-6-10-16-26)20-24(2)32(23)36-22-31(34)37-33(3,4)29-21-35-30-18-12-11-17-28(29)30/h5-21H,22H2,1-4H3/q+1.
What are the key properties of [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 523.67 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).