(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one

C28H21ClO4S — CID 52945842

IUPAC(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H21ClO4S/c1-20-7-17-26(18-8-20)34(31,32)27(28(30)22-11-13-23(29)14-12-22)19-21-9-15-25(16-10-21)33-24-5-3-2-4-6-24/h2-19H,1H3/b27-19+
InChIKeyODSZWHOQDBITGQ-ZXVVBBHZSA-N
MW488.99 g/mol
LogP7.14
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one (PubChem CID 52945842) has the molecular formula C28H21ClO4S and a molecular weight of 488.99 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one
PubChem CID52945842
Molecular FormulaC28H21ClO4S
Molecular Weight488.99 g/mol
Exact Mass488.08
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H21ClO4S/c1-20-7-17-26(18-8-20)34(31,32)27(28(30)22-11-13-23(29)14-12-22)19-21-9-15-25(16-10-21)33-24-5-3-2-4-6-24/h2-19H,1H3/b27-19+
InChIKeyODSZWHOQDBITGQ-ZXVVBBHZSA-N
XLogP7.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 57.14
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-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one (CID 52945842) is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
The InChIKey is ODSZWHOQDBITGQ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C28H21ClO4S/c1-20-7-17-26(18-8-20)34(31,32)27(28(30)22-11-13-23(29)14-12-22)19-21-9-15-25(16-10-21)33-24-5-3-2-4-6-24/h2-19H,1H3/b27-19+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one has a molecular weight of 488.99 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(4-phenoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52945842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).