Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate

C18H18O4SSe — CID 15305660

IUPACSe-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate
SMILESCC(CC(=O)[Se]c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4SSe/c1-15(14-18(19)24-17-10-6-3-7-11-17)22-12-13-23(20,21)16-8-4-2-5-9-16/h2-13,15H,14H2,1H3/b13-12+
InChIKeyJGRJDULSYHHDAV-OUKQBFOZSA-N
MW409.37 g/mol
LogP2.28
Rot. Bonds8

About Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate

Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate (PubChem CID 15305660) has the molecular formula C18H18O4SSe and a molecular weight of 409.37 g/mol. Its IUPAC name is Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate.

Molecular Properties

Compound NameSe-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate
PubChem CID15305660
Molecular FormulaC18H18O4SSe
Molecular Weight409.37 g/mol
Exact Mass410.01
IUPAC NameSe-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate
SMILESCC(CC(=O)[Se]c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4SSe/c1-15(14-18(19)24-17-10-6-3-7-11-17)22-12-13-23(20,21)16-8-4-2-5-9-16/h2-13,15H,14H2,1H3/b13-12+
InChIKeyJGRJDULSYHHDAV-OUKQBFOZSA-N
XLogP2.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate?
The IUPAC name of Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate (CID 15305660) is Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate.
What is the SMILES notation for Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate?
The canonical SMILES for Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate is CC(CC(=O)[Se]c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate?
The InChIKey is JGRJDULSYHHDAV-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H18O4SSe/c1-15(14-18(19)24-17-10-6-3-7-11-17)22-12-13-23(20,21)16-8-4-2-5-9-16/h2-13,15H,14H2,1H3/b13-12+.
What are the key properties of Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate?
Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate has a molecular weight of 409.37 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate is sourced from PubChem (CID 15305660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).