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

C22H16Br2O3S — CID 52948068

IUPAC(E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16Br2O3S/c1-15-2-12-20(13-3-15)28(26,27)21(14-16-4-8-18(23)9-5-16)22(25)17-6-10-19(24)11-7-17/h2-14H,1H3/b21-14+
InChIKeyJLAIDECEENHWLU-KGENOOAVSA-N
MW520.24 g/mol
LogP6.22
Rot. Bonds5

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

(E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (PubChem CID 52948068) has the molecular formula C22H16Br2O3S and a molecular weight of 520.24 g/mol. Its IUPAC name is (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
PubChem CID52948068
Molecular FormulaC22H16Br2O3S
Molecular Weight520.24 g/mol
Exact Mass517.92
IUPAC Name(E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16Br2O3S/c1-15-2-12-20(13-3-15)28(26,27)21(14-16-4-8-18(23)9-5-16)22(25)17-6-10-19(24)11-7-17/h2-14H,1H3/b21-14+
InChIKeyJLAIDECEENHWLU-KGENOOAVSA-N
XLogP6.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.24
LogP ≤ 56.22
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (CID 52948068) is (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The InChIKey is JLAIDECEENHWLU-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16Br2O3S/c1-15-2-12-20(13-3-15)28(26,27)21(14-16-4-8-18(23)9-5-16)22(25)17-6-10-19(24)11-7-17/h2-14H,1H3/b21-14+.
What are the key properties of (E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
(E)-1,3-bis(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one has a molecular weight of 520.24 g/mol, XLogP of 6.22, 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-(4-methylphenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52948068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).