(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C23H18Cl2O3S2 — CID 52946858

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18Cl2O3S2/c1-29-21-12-4-16(5-13-21)14-22(23(26)18-6-10-20(25)11-7-18)30(27,28)15-17-2-8-19(24)9-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeyXWWVWNUIXPYVJK-HYARGMPZSA-N
MW477.43 g/mol
LogP6.55
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 52946858) has the molecular formula C23H18Cl2O3S2 and a molecular weight of 477.43 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID52946858
Molecular FormulaC23H18Cl2O3S2
Molecular Weight477.43 g/mol
Exact Mass476.01
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18Cl2O3S2/c1-29-21-12-4-16(5-13-21)14-22(23(26)18-6-10-20(25)11-7-18)30(27,28)15-17-2-8-19(24)9-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeyXWWVWNUIXPYVJK-HYARGMPZSA-N
XLogP6.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 56.55
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-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 52946858) is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is XWWVWNUIXPYVJK-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18Cl2O3S2/c1-29-21-12-4-16(5-13-21)14-22(23(26)18-6-10-20(25)11-7-18)30(27,28)15-17-2-8-19(24)9-3-17/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 477.43 g/mol, XLogP of 6.55, 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-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52946858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).