(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one

C21H12BrCl3O3S — CID 52946673

IUPAC(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12BrCl3O3S/c22-15-4-9-18(10-5-15)29(27,28)20(11-14-3-8-17(24)12-19(14)25)21(26)13-1-6-16(23)7-2-13/h1-12H/b20-11+
InChIKeyMTBWTMZDSVQQLI-RGVLZGJSSA-N
MW530.65 g/mol
LogP7.11
Rot. Bonds5

About (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one

(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 52946673) has the molecular formula C21H12BrCl3O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID52946673
Molecular FormulaC21H12BrCl3O3S
Molecular Weight530.65 g/mol
Exact Mass527.88
IUPAC Name(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12BrCl3O3S/c22-15-4-9-18(10-5-15)29(27,28)20(11-14-3-8-17(24)12-19(14)25)21(26)13-1-6-16(23)7-2-13/h1-12H/b20-11+
InChIKeyMTBWTMZDSVQQLI-RGVLZGJSSA-N
XLogP7.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one
CID 52949500
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
CID 68543469
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52947074
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3287321
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one
CID 52945335
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
1-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 2825859
3-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 2825861
(Z)-3-(2-chlorophenyl)-1-(4-chlorophenyl)-2-methylprop-2-en-1-one
CID 70387335

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one (CID 52946673) is (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is MTBWTMZDSVQQLI-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H12BrCl3O3S/c22-15-4-9-18(10-5-15)29(27,28)20(11-14-3-8-17(24)12-19(14)25)21(26)13-1-6-16(23)7-2-13/h1-12H/b20-11+.
What are the key properties of (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 530.65 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 52946673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).