[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate

C23H21F5O5S — CID 10577438

About [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate

[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate (PubChem CID 10577438) has the molecular formula C23H21F5O5S and a molecular weight of 504.47 g/mol. Its IUPAC name is [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate.

Molecular Properties

• Compound Name: [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate
• PubChem CID: 10577438
• Molecular Formula: C23H21F5O5S
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.10
• IUPAC Name: [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate
• SMILES: CCO/C(=C(\C(/C=C/c1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C23H21F5O5S/c1-3-32-21(22(24,25)23(26,27)28)20(34(30,31)18-12-8-5-9-13-18)19(33-16(2)29)15-14-17-10-6-4-7-11-17/h4-15,19H,3H2,1-2H3/b15-14+,21-20+
• InChIKey: GYMZDQHXCAMXFY-SMOVNBQISA-N
• XLogP: 5.55
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	5.55
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate?

The IUPAC name of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate (CID 10577438) is [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate.

What is the SMILES notation for [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate?

The canonical SMILES for [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate is CCO/C(=C(\C(/C=C/c1ccccc1)OC(C)=O)S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)F.

What is the InChIKey of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate?

The InChIKey is GYMZDQHXCAMXFY-SMOVNBQISA-N. The full InChI is InChI=1S/C23H21F5O5S/c1-3-32-21(22(24,25)23(26,27)28)20(34(30,31)18-12-8-5-9-13-18)19(33-16(2)29)15-14-17-10-6-4-7-11-17/h4-15,19H,3H2,1-2H3/b15-14+,21-20+.

What are the key properties of [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate?

[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate has a molecular weight of 504.47 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate is sourced from PubChem (CID 10577438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).