methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate

C23H19BrO4SSe — CID 134932533

IUPACmethyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate
SMILESCOC(=O)/C(=C(\[Se]c1ccccc1)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19BrO4SSe/c1-16-8-14-19(15-9-16)29(26,27)21(23(25)28-2)22(17-10-12-18(24)13-11-17)30-20-6-4-3-5-7-20/h3-15H,1-2H3/b22-21+
InChIKeyKABBSRDQKDXMHR-QURGRASLSA-N
MW550.33 g/mol
LogP4.10
Rot. Bonds6

About methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate

methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate (PubChem CID 134932533) has the molecular formula C23H19BrO4SSe and a molecular weight of 550.33 g/mol. Its IUPAC name is methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate
PubChem CID134932533
Molecular FormulaC23H19BrO4SSe
Molecular Weight550.33 g/mol
Exact Mass549.94
IUPAC Namemethyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate
SMILESCOC(=O)/C(=C(\[Se]c1ccccc1)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19BrO4SSe/c1-16-8-14-19(15-9-16)29(26,27)21(23(25)28-2)22(17-10-12-18(24)13-11-17)30-20-6-4-3-5-7-20/h3-15H,1-2H3/b22-21+
InChIKeyKABBSRDQKDXMHR-QURGRASLSA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate (CID 134932533) is methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate is COC(=O)/C(=C(\[Se]c1ccccc1)c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate?
The InChIKey is KABBSRDQKDXMHR-QURGRASLSA-N. The full InChI is InChI=1S/C23H19BrO4SSe/c1-16-8-14-19(15-9-16)29(26,27)21(23(25)28-2)22(17-10-12-18(24)13-11-17)30-20-6-4-3-5-7-20/h3-15H,1-2H3/b22-21+.
What are the key properties of methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate?
methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate has a molecular weight of 550.33 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-phenylselanylprop-2-enoate is sourced from PubChem (CID 134932533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).