2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid

C21H21F2NO10S — CID 67102910

About 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid

2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid (PubChem CID 67102910) has the molecular formula C21H21F2NO10S and a molecular weight of 517.46 g/mol. Its IUPAC name is 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid
• PubChem CID: 67102910
• Molecular Formula: C21H21F2NO10S
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.09
• IUPAC Name: 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid
• SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OC(=O)C(F)(F)C(=O)O)c2)c(OC)c1
• InChI: InChI=1S/C21H21F2NO10S/c1-30-13-10-16(32-3)14(17(11-13)33-4)7-8-35(28,29)24-12-5-6-15(31-2)18(9-12)34-20(27)21(22,23)19(25)26/h5-11,24H,1-4H3,(H,25,26)/b8-7+
• InChIKey: IILKPFZZDLUZIP-BQYQJAHWSA-N
• XLogP: 2.76
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid?

The IUPAC name of 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid (CID 67102910) is 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid.

What is the SMILES notation for 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid?

The canonical SMILES for 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OC(=O)C(F)(F)C(=O)O)c2)c(OC)c1.

What is the InChIKey of 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid?

The InChIKey is IILKPFZZDLUZIP-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H21F2NO10S/c1-30-13-10-16(32-3)14(17(11-13)33-4)7-8-35(28,29)24-12-5-6-15(31-2)18(9-12)34-20(27)21(22,23)19(25)26/h5-11,24H,1-4H3,(H,25,26)/b8-7+.

What are the key properties of 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid?

2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid has a molecular weight of 517.46 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid is sourced from PubChem (CID 67102910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).