[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate

C28H31FO10S2 — CID 23538131

About [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate

[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate (PubChem CID 23538131) has the molecular formula C28H31FO10S2 and a molecular weight of 610.68 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
• PubChem CID: 23538131
• Molecular Formula: C28H31FO10S2
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.13
• IUPAC Name: [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
• SMILES: COc1cc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)c(F)c3)c(OC)c2OS(C)(=O)=O)ccc1OCC=C(C)C
• InChI: InChI=1S/C28H31FO10S2/c1-17(2)12-13-37-23-11-9-19(15-24(23)34-3)26-25(35-4)16-20(27(36-5)28(26)39-41(7,32)33)18-8-10-22(21(29)14-18)38-40(6,30)31/h8-12,14-16H,13H2,1-7H3
• InChIKey: AVFKCLUTIYUKLQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate?

The IUPAC name of [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate (CID 23538131) is [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate.

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

The canonical SMILES for [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate is COc1cc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)c(F)c3)c(OC)c2OS(C)(=O)=O)ccc1OCC=C(C)C.

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

The InChIKey is AVFKCLUTIYUKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO10S2/c1-17(2)12-13-37-23-11-9-19(15-24(23)34-3)26-25(35-4)16-20(27(36-5)28(26)39-41(7,32)33)18-8-10-22(21(29)14-18)38-40(6,30)31/h8-12,14-16H,13H2,1-7H3.

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

[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate has a molecular weight of 610.68 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate is sourced from PubChem (CID 23538131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).