(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one

C21H13Br3O4S — CID 52949500

IUPAC(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)c(O)c1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br3O4S/c22-15-4-2-14(3-5-15)21(26)20(12-13-1-10-18(24)19(25)11-13)29(27,28)17-8-6-16(23)7-9-17/h1-12,25H/b20-12+
InChIKeyKCJJLLWHRPTTDP-UDWIEESQSA-N
MW601.11 g/mol
LogP6.38
Rot. Bonds5

About (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one

(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one (PubChem CID 52949500) has the molecular formula C21H13Br3O4S and a molecular weight of 601.11 g/mol. Its IUPAC name is (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one
PubChem CID52949500
Molecular FormulaC21H13Br3O4S
Molecular Weight601.11 g/mol
Exact Mass597.81
IUPAC Name(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)c(O)c1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br3O4S/c22-15-4-2-14(3-5-15)21(26)20(12-13-1-10-18(24)19(25)11-13)29(27,28)17-8-6-16(23)7-9-17/h1-12,25H/b20-12+
InChIKeyKCJJLLWHRPTTDP-UDWIEESQSA-N
XLogP6.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 52946673
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68542482
(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52947074
(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
CID 57396861
4-bromo-3-hydroxybenzenesulfonyl chloride
CID 84809433
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
CID 68539584
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52944627
(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52949112
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52948275

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one (CID 52949500) is (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one is O=C(/C(=C\c1ccc(Br)c(O)c1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one?
The InChIKey is KCJJLLWHRPTTDP-UDWIEESQSA-N. The full InChI is InChI=1S/C21H13Br3O4S/c22-15-4-2-14(3-5-15)21(26)20(12-13-1-10-18(24)19(25)11-13)29(27,28)17-8-6-16(23)7-9-17/h1-12,25H/b20-12+.
What are the key properties of (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one?
(E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one has a molecular weight of 601.11 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-3-hydroxyphenyl)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52949500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).