(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one

C21H13Br3O3S — CID 52944591

IUPAC(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)c1ccccc1Br)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br3O3S/c22-16-9-5-14(6-10-16)13-20(21(25)15-7-11-17(23)12-8-15)28(26,27)19-4-2-1-3-18(19)24/h1-13H/b20-13+
InChIKeyHGXXTSMBBISLOJ-DEDYPNTBSA-N
MW585.11 g/mol
LogP6.67
Rot. Bonds5

About (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one

(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one (PubChem CID 52944591) has the molecular formula C21H13Br3O3S and a molecular weight of 585.11 g/mol. Its IUPAC name is (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one
PubChem CID52944591
Molecular FormulaC21H13Br3O3S
Molecular Weight585.11 g/mol
Exact Mass581.81
IUPAC Name(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)c1ccccc1Br)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br3O3S/c22-16-9-5-14(6-10-16)13-20(21(25)15-7-11-17(23)12-8-15)28(26,27)19-4-2-1-3-18(19)24/h1-13H/b20-13+
InChIKeyHGXXTSMBBISLOJ-DEDYPNTBSA-N
XLogP6.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1,3-bis(4-bromophenyl)-2-(2-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

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one (CID 52944591) is (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one is O=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)c1ccccc1Br)c1ccc(Br)cc1.
What is the InChIKey of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one?
The InChIKey is HGXXTSMBBISLOJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H13Br3O3S/c22-16-9-5-14(6-10-16)13-20(21(25)15-7-11-17(23)12-8-15)28(26,27)19-4-2-1-3-18(19)24/h1-13H/b20-13+.
What are the key properties of (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one?
(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one has a molecular weight of 585.11 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52944591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).