(4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium

C25H23O4S+ — CID 18982405

IUPAC(4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium
SMILESCOC(=O)C(C(=O)OC)=C(C[S+](c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23O4S/c1-28-24(26)23(25(27)29-2)22(19-12-6-3-7-13-19)18-30(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3/q+1
InChIKeyVTOPJLHDHJQSCM-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.52
Rot. Bonds7

About (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium

(4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium (PubChem CID 18982405) has the molecular formula C25H23O4S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium.

Molecular Properties

Compound Name(4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium
PubChem CID18982405
Molecular FormulaC25H23O4S+
Molecular Weight419.52 g/mol
Exact Mass419.13
IUPAC Name(4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium
SMILESCOC(=O)C(C(=O)OC)=C(C[S+](c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23O4S/c1-28-24(26)23(25(27)29-2)22(19-12-6-3-7-13-19)18-30(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3/q+1
InChIKeyVTOPJLHDHJQSCM-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-2-oxoethyl)-diphenylsulfanium
CID 15442561
bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232
imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
CID 6331943
methyl (E)-3-phenylpent-3-enoate
CID 10012736
(N-benzoylanilino) 3-oxobutanoate
CID 71384277
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
ethoxyethane;methyl 2-phenylprop-2-enoate
CID 174753576
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium?
The IUPAC name of (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium (CID 18982405) is (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium.
What is the SMILES notation for (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium?
The canonical SMILES for (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium is COC(=O)C(C(=O)OC)=C(C[S+](c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium?
The InChIKey is VTOPJLHDHJQSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O4S/c1-28-24(26)23(25(27)29-2)22(19-12-6-3-7-13-19)18-30(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3/q+1.
What are the key properties of (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium?
(4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium has a molecular weight of 419.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-diphenylsulfanium is sourced from PubChem (CID 18982405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).