[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C30H29O4S+ — CID 169017332

IUPAC[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCOc1ccc(C(C)(C)OC(=O)COc2cccc([S+](c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C30H29O4S/c1-30(2,23-17-19-24(32-3)20-18-23)34-29(31)22-33-25-11-10-16-28(21-25)35(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-21H,22H2,1-3H3/q+1
InChIKeyQGFWTWUHRXLSPC-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.65
Rot. Bonds9

About [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017332) has the molecular formula C30H29O4S+ and a molecular weight of 485.63 g/mol. Its IUPAC name is [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169017332
Molecular FormulaC30H29O4S+
Molecular Weight485.63 g/mol
Exact Mass485.18
IUPAC Name[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCOc1ccc(C(C)(C)OC(=O)COc2cccc([S+](c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C30H29O4S/c1-30(2,23-17-19-24(32-3)20-18-23)34-29(31)22-33-25-11-10-16-28(21-25)35(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-21H,22H2,1-3H3/q+1
InChIKeyQGFWTWUHRXLSPC-UHFFFAOYSA-N
XLogP6.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.65
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

(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
(4-methoxyphenyl) 2-[4-(2-phenylpropan-2-yl)phenoxy]acetate
CID 1194399
[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22290230
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169017332) is [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is COc1ccc(C(C)(C)OC(=O)COc2cccc([S+](c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is QGFWTWUHRXLSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O4S/c1-30(2,23-17-19-24(32-3)20-18-23)34-29(31)22-33-25-11-10-16-28(21-25)35(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-21H,22H2,1-3H3/q+1.
What are the key properties of [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 485.63 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).