diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate

C23H26O5S — CID 10024801

IUPACdiethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C\[S@@](=O)c1ccc(C)cc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H26O5S/c1-4-27-21(24)23(22(25)28-5-2,17-19-9-7-6-8-10-19)15-16-29(26)20-13-11-18(3)12-14-20/h6-16H,4-5,17H2,1-3H3/b16-15-/t29-/m1/s1
InChIKeySSBGJNQJNLEWDE-CPWWBXQMSA-N
MW414.52 g/mol
LogP3.97
Rot. Bonds9

About diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate

diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate (PubChem CID 10024801) has the molecular formula C23H26O5S and a molecular weight of 414.52 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
PubChem CID10024801
Molecular FormulaC23H26O5S
Molecular Weight414.52 g/mol
Exact Mass414.15
IUPAC Namediethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C\[S@@](=O)c1ccc(C)cc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H26O5S/c1-4-27-21(24)23(22(25)28-5-2,17-19-9-7-6-8-10-19)15-16-29(26)20-13-11-18(3)12-14-20/h6-16H,4-5,17H2,1-3H3/b16-15-/t29-/m1/s1
InChIKeySSBGJNQJNLEWDE-CPWWBXQMSA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate (CID 10024801) is diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate is CCOC(=O)C(/C=C\[S@@](=O)c1ccc(C)cc1)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate?
The InChIKey is SSBGJNQJNLEWDE-CPWWBXQMSA-N. The full InChI is InChI=1S/C23H26O5S/c1-4-27-21(24)23(22(25)28-5-2,17-19-9-7-6-8-10-19)15-16-29(26)20-13-11-18(3)12-14-20/h6-16H,4-5,17H2,1-3H3/b16-15-/t29-/m1/s1.
What are the key properties of diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate?
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate has a molecular weight of 414.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate is sourced from PubChem (CID 10024801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).