[3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate

C26H26FNO8S — CID 58105325

About [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate

[3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate (PubChem CID 58105325) has the molecular formula C26H26FNO8S and a molecular weight of 531.56 g/mol. Its IUPAC name is [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate
• PubChem CID: 58105325
• Molecular Formula: C26H26FNO8S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.14
• IUPAC Name: [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate
• SMILES: COc1ccc(CC(=O)NCCc2ccc3c(c2)OCCO3)c(CO)c1OS(=O)(=O)c1cccc(F)c1
• InChI: InChI=1S/C26H26FNO8S/c1-33-23-8-6-18(21(16-29)26(23)36-37(31,32)20-4-2-3-19(27)15-20)14-25(30)28-10-9-17-5-7-22-24(13-17)35-12-11-34-22/h2-8,13,15,29H,9-12,14,16H2,1H3,(H,28,30)
• InChIKey: XONHGSDLBHJYBK-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate?

The IUPAC name of [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate (CID 58105325) is [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate.

What is the SMILES notation for [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate?

The canonical SMILES for [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate is COc1ccc(CC(=O)NCCc2ccc3c(c2)OCCO3)c(CO)c1OS(=O)(=O)c1cccc(F)c1.

What is the InChIKey of [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate?

The InChIKey is XONHGSDLBHJYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO8S/c1-33-23-8-6-18(21(16-29)26(23)36-37(31,32)20-4-2-3-19(27)15-20)14-25(30)28-10-9-17-5-7-22-24(13-17)35-12-11-34-22/h2-8,13,15,29H,9-12,14,16H2,1H3,(H,28,30).

What are the key properties of [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate?

[3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate has a molecular weight of 531.56 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate is sourced from PubChem (CID 58105325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).