(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one

C20H15ClO3S2 — CID 52945335

IUPAC(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2cccs2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H15ClO3S2/c1-14-4-10-18(11-5-14)26(23,24)19(13-17-3-2-12-25-17)20(22)15-6-8-16(21)9-7-15/h2-13H,1H3/b19-13+
InChIKeyUOXICEXTGQEOJC-CPNJWEJPSA-N
MW402.92 g/mol
LogP5.41
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 52945335) has the molecular formula C20H15ClO3S2 and a molecular weight of 402.92 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID52945335
Molecular FormulaC20H15ClO3S2
Molecular Weight402.92 g/mol
Exact Mass402.02
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2cccs2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H15ClO3S2/c1-14-4-10-18(11-5-14)26(23,24)19(13-17-3-2-12-25-17)20(22)15-6-8-16(21)9-7-15/h2-13H,1H3/b19-13+
InChIKeyUOXICEXTGQEOJC-CPNJWEJPSA-N
XLogP5.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.41
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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Related Compounds

(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
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 52949112
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 68539814
1-[1-(4-chlorophenyl)ethenylsulfonyl]-4-methylbenzene
CID 138974047
(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 52946673
4-methyl-N-(thiophen-2-ylmethylidene)benzenesulfonamide
CID 693815
2-[(Z)-2-chloro-2-[(S)-(4-methylphenyl)sulfinyl]ethenyl]thiophene
CID 11033348
2-[(E)-2-chloro-2-(4-methylphenyl)sulfinylethenyl]thiophene
CID 102532992
1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene
CID 88773968

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one (CID 52945335) is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C/c2cccs2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UOXICEXTGQEOJC-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H15ClO3S2/c1-14-4-10-18(11-5-14)26(23,24)19(13-17-3-2-12-25-17)20(22)15-6-8-16(21)9-7-15/h2-13H,1H3/b19-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 402.92 g/mol, XLogP of 5.41, 5 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-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 52945335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).