(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C23H19BrO3S2 — CID 52948117

IUPAC(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19BrO3S2/c1-16-3-13-21(14-4-16)29(26,27)22(15-17-5-11-20(28-2)12-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+
InChIKeyJLTPGINXSJJJRC-PXLXIMEGSA-N
MW487.44 g/mol
LogP6.18
Rot. Bonds6

About (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 52948117) has the molecular formula C23H19BrO3S2 and a molecular weight of 487.44 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID52948117
Molecular FormulaC23H19BrO3S2
Molecular Weight487.44 g/mol
Exact Mass486.00
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19BrO3S2/c1-16-3-13-21(14-4-16)29(26,27)22(15-17-5-11-20(28-2)12-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+
InChIKeyJLTPGINXSJJJRC-PXLXIMEGSA-N
XLogP6.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 52948117) is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is JLTPGINXSJJJRC-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H19BrO3S2/c1-16-3-13-21(14-4-16)29(26,27)22(15-17-5-11-20(28-2)12-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 487.44 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52948117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).