1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene

C26H21F3O5S2 — CID 134932225

About 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene

1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene (PubChem CID 134932225) has the molecular formula C26H21F3O5S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene.

Molecular Properties

• Compound Name: 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene
• PubChem CID: 134932225
• Molecular Formula: C26H21F3O5S2
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.08
• IUPAC Name: 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene
• SMILES: Cc1ccc(S(=O)(=O)C#CC(O/C=C/S(=O)(=O)c2ccc(C)cc2)(c2ccccc2)C(F)(F)F)cc1
• InChI: InChI=1S/C26H21F3O5S2/c1-20-8-12-23(13-9-20)35(30,31)18-16-25(26(27,28)29,22-6-4-3-5-7-22)34-17-19-36(32,33)24-14-10-21(2)11-15-24/h3-15,17,19H,1-2H3/b19-17+
• InChIKey: QRNOZYVVQUQCRD-HTXNQAPBSA-N
• XLogP: 5.46
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene?

The IUPAC name of 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene (CID 134932225) is 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene.

What is the SMILES notation for 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene?

The canonical SMILES for 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)C#CC(O/C=C/S(=O)(=O)c2ccc(C)cc2)(c2ccccc2)C(F)(F)F)cc1.

What is the InChIKey of 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene?

The InChIKey is QRNOZYVVQUQCRD-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H21F3O5S2/c1-20-8-12-23(13-9-20)35(30,31)18-16-25(26(27,28)29,22-6-4-3-5-7-22)34-17-19-36(32,33)24-14-10-21(2)11-15-24/h3-15,17,19H,1-2H3/b19-17+.

What are the key properties of 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene?

1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene has a molecular weight of 534.58 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene is sourced from PubChem (CID 134932225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).