[4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium

C35H29O5S+ — CID 162483924

IUPAC[4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
SMILESCCOC(=O)C(=O)c1ccc(Oc2ccc([S+](c3ccc(C)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H29O5S/c1-3-38-35(37)34(36)26-11-13-28(14-12-26)40-30-17-23-33(24-18-30)41(31-19-9-25(2)10-20-31)32-21-15-29(16-22-32)39-27-7-5-4-6-8-27/h4-24H,3H2,1-2H3/q+1
InChIKeyXVLUXMZUQFULPF-UHFFFAOYSA-N
MW561.68 g/mol
LogP8.42
Rot. Bonds10

About [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium

[4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium (PubChem CID 162483924) has the molecular formula C35H29O5S+ and a molecular weight of 561.68 g/mol. Its IUPAC name is [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium.

Molecular Properties

Compound Name[4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
PubChem CID162483924
Molecular FormulaC35H29O5S+
Molecular Weight561.68 g/mol
Exact Mass561.17
IUPAC Name[4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
SMILESCCOC(=O)C(=O)c1ccc(Oc2ccc([S+](c3ccc(C)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H29O5S/c1-3-38-35(37)34(36)26-11-13-28(14-12-26)40-30-17-23-33(24-18-30)41(31-19-9-25(2)10-20-31)32-21-15-29(16-22-32)39-27-7-5-4-6-8-27/h4-24H,3H2,1-2H3/q+1
InChIKeyXVLUXMZUQFULPF-UHFFFAOYSA-N
XLogP8.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl)-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
CID 171830981
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
ethyl 2-oxo-2-phenylacetate
CID 15349
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium
CID 162474039
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
ethyl 2-[ethyl-(4-phenoxybenzoyl)amino]acetate
CID 78902194

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium?
The IUPAC name of [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium (CID 162483924) is [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium.
What is the SMILES notation for [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium?
The canonical SMILES for [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium is CCOC(=O)C(=O)c1ccc(Oc2ccc([S+](c3ccc(C)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium?
The InChIKey is XVLUXMZUQFULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29O5S/c1-3-38-35(37)34(36)26-11-13-28(14-12-26)40-30-17-23-33(24-18-30)41(31-19-9-25(2)10-20-31)32-21-15-29(16-22-32)39-27-7-5-4-6-8-27/h4-24H,3H2,1-2H3/q+1.
What are the key properties of [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium?
[4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium has a molecular weight of 561.68 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-ethoxy-2-oxoacetyl)phenoxy]phenyl]-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium is sourced from PubChem (CID 162483924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).