[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate

C27H37FO5SSi — CID 143216788

About [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate

[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate (PubChem CID 143216788) has the molecular formula C27H37FO5SSi and a molecular weight of 520.74 g/mol. Its IUPAC name is [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate
• PubChem CID: 143216788
• Molecular Formula: C27H37FO5SSi
• Molecular Weight: 520.74 g/mol
• Exact Mass: 520.21
• IUPAC Name: [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)/C(=C(\CO[Si](C)(C)C(C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C27H37FO5SSi/c1-19(29)33-27(5,6)25(20-13-15-23(16-14-20)34(7,30)31)24(21-11-10-12-22(28)17-21)18-32-35(8,9)26(2,3)4/h10-17H,18H2,1-9H3/b25-24+
• InChIKey: QZSIPRVXFBMVAG-OCOZRVBESA-N
• XLogP: 6.50
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?

The IUPAC name of [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate (CID 143216788) is [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?

The canonical SMILES for [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate is CC(=O)OC(C)(C)/C(=C(\CO[Si](C)(C)C(C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?

The InChIKey is QZSIPRVXFBMVAG-OCOZRVBESA-N. The full InChI is InChI=1S/C27H37FO5SSi/c1-19(29)33-27(5,6)25(20-13-15-23(16-14-20)34(7,30)31)24(21-11-10-12-22(28)17-21)18-32-35(8,9)26(2,3)4/h10-17H,18H2,1-9H3/b25-24+.

What are the key properties of [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?

[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate has a molecular weight of 520.74 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate is sourced from PubChem (CID 143216788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).