(E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one

C17H12ClF3O3S — CID 59052374

IUPAC(E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2cccc(Cl)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3O3S/c1-11-5-7-14(8-6-11)25(23,24)15(16(22)17(19,20)21)10-12-3-2-4-13(18)9-12/h2-10H,1H3/b15-10+
InChIKeyWQQKZZKUMSUEDT-XNTDXEJSSA-N
MW388.79 g/mol
LogP4.59
Rot. Bonds4

About (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one

(E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one (PubChem CID 59052374) has the molecular formula C17H12ClF3O3S and a molecular weight of 388.79 g/mol. Its IUPAC name is (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one
PubChem CID59052374
Molecular FormulaC17H12ClF3O3S
Molecular Weight388.79 g/mol
Exact Mass388.01
IUPAC Name(E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2cccc(Cl)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3O3S/c1-11-5-7-14(8-6-11)25(23,24)15(16(22)17(19,20)21)10-12-3-2-4-13(18)9-12/h2-10H,1H3/b15-10+
InChIKeyWQQKZZKUMSUEDT-XNTDXEJSSA-N
XLogP4.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 54.59
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)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
The IUPAC name of (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one (CID 59052374) is (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
The canonical SMILES for (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one is Cc1ccc(S(=O)(=O)/C(=C/c2cccc(Cl)c2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
The InChIKey is WQQKZZKUMSUEDT-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12ClF3O3S/c1-11-5-7-14(8-6-11)25(23,24)15(16(22)17(19,20)21)10-12-3-2-4-13(18)9-12/h2-10H,1H3/b15-10+.
What are the key properties of (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one?
(E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one has a molecular weight of 388.79 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chlorophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfonylbut-3-en-2-one is sourced from PubChem (CID 59052374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).