[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C28H31FO9S2 — CID 23538359

About [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538359) has the molecular formula C28H31FO9S2 and a molecular weight of 594.68 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
• PubChem CID: 23538359
• Molecular Formula: C28H31FO9S2
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.14
• IUPAC Name: [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
• SMILES: COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCCC=C(C)C)c(F)c1
• InChI: InChI=1S/C28H31FO9S2/c1-18(2)8-7-15-36-24-14-11-20(16-23(24)29)26-25(34-3)17-22(27(35-4)28(26)38-40(6,32)33)19-9-12-21(13-10-19)37-39(5,30)31/h8-14,16-17H,7,15H2,1-6H3
• InChIKey: XZLJKAPHUYVRCN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?

The IUPAC name of [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538359) is [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

What is the SMILES notation for [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?

The canonical SMILES for [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCCC=C(C)C)c(F)c1.

What is the InChIKey of [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?

The InChIKey is XZLJKAPHUYVRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO9S2/c1-18(2)8-7-15-36-24-14-11-20(16-23(24)29)26-25(34-3)17-22(27(35-4)28(26)38-40(6,32)33)19-9-12-21(13-10-19)37-39(5,30)31/h8-14,16-17H,7,15H2,1-6H3.

What are the key properties of [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?

[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 594.68 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).