ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate

C19H20O4SSe — CID 10812198

IUPACethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate
SMILESCCOC(=O)C(C/C=C/[Se]c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4SSe/c1-2-23-19(20)18(24(21,22)16-10-5-3-6-11-16)14-9-15-25-17-12-7-4-8-13-17/h3-13,15,18H,2,14H2,1H3/b15-9+
InChIKeyRWSDMFNIJMVVHN-OQLLNIDSSA-N
MW423.39 g/mol
LogP2.33
Rot. Bonds8

About ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate

ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate (PubChem CID 10812198) has the molecular formula C19H20O4SSe and a molecular weight of 423.39 g/mol. Its IUPAC name is ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate
PubChem CID10812198
Molecular FormulaC19H20O4SSe
Molecular Weight423.39 g/mol
Exact Mass424.02
IUPAC Nameethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate
SMILESCCOC(=O)C(C/C=C/[Se]c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4SSe/c1-2-23-19(20)18(24(21,22)16-10-5-3-6-11-16)14-9-15-25-17-12-7-4-8-13-17/h3-13,15,18H,2,14H2,1H3/b15-9+
InChIKeyRWSDMFNIJMVVHN-OQLLNIDSSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
1,2-Bis(phenylsulfinyl)ethane Palladium(II) Diacetate
CID 11562441
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate?
The IUPAC name of ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate (CID 10812198) is ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate.
What is the SMILES notation for ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate?
The canonical SMILES for ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate is CCOC(=O)C(C/C=C/[Se]c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate?
The InChIKey is RWSDMFNIJMVVHN-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H20O4SSe/c1-2-23-19(20)18(24(21,22)16-10-5-3-6-11-16)14-9-15-25-17-12-7-4-8-13-17/h3-13,15,18H,2,14H2,1H3/b15-9+.
What are the key properties of ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate?
ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate has a molecular weight of 423.39 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate is sourced from PubChem (CID 10812198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).