diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate

C25H33FO7S2 — CID 87432282

IUPACdiethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(CS(C)(C)OS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H33FO7S2/c1-7-31-23(27)22(24(28)32-8-2)25(4,19-11-13-20(26)14-12-19)17-34(5,6)33-35(29,30)21-15-9-18(3)10-16-21/h9-16,22H,7-8,17H2,1-6H3
InChIKeyZWDFPXMNIFVDRG-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.52
Rot. Bonds11

About diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate

diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate (PubChem CID 87432282) has the molecular formula C25H33FO7S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate
PubChem CID87432282
Molecular FormulaC25H33FO7S2
Molecular Weight528.66 g/mol
Exact Mass528.17
IUPAC Namediethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(CS(C)(C)OS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H33FO7S2/c1-7-31-23(27)22(24(28)32-8-2)25(4,19-11-13-20(26)14-12-19)17-34(5,6)33-35(29,30)21-15-9-18(3)10-16-21/h9-16,22H,7-8,17H2,1-6H3
InChIKeyZWDFPXMNIFVDRG-UHFFFAOYSA-N
XLogP4.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate (CID 87432282) is diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(CS(C)(C)OS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate?
The InChIKey is ZWDFPXMNIFVDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO7S2/c1-7-31-23(27)22(24(28)32-8-2)25(4,19-11-13-20(26)14-12-19)17-34(5,6)33-35(29,30)21-15-9-18(3)10-16-21/h9-16,22H,7-8,17H2,1-6H3.
What are the key properties of diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate?
diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate has a molecular weight of 528.66 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate is sourced from PubChem (CID 87432282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).