3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate

C21H24F3NO8S — CID 155103962

About 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate

3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate (PubChem CID 155103962) has the molecular formula C21H24F3NO8S and a molecular weight of 507.48 g/mol. Its IUPAC name is 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate.

Molecular Properties

• Compound Name: 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate
• PubChem CID: 155103962
• Molecular Formula: C21H24F3NO8S
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.12
• IUPAC Name: 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate
• SMILES: COc1cc(CCCOS(C)(=O)=O)oc1Cc1cc2c(cc1CCNC(=O)C(F)(F)F)OCO2
• InChI: InChI=1S/C21H24F3NO8S/c1-29-16-11-15(4-3-7-32-34(2,27)28)33-19(16)10-14-9-18-17(30-12-31-18)8-13(14)5-6-25-20(26)21(22,23)24/h8-9,11H,3-7,10,12H2,1-2H3,(H,25,26)
• InChIKey: DEMCRDDTRJBXPX-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate?

The IUPAC name of 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate (CID 155103962) is 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate.

What is the SMILES notation for 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate?

The canonical SMILES for 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate is COc1cc(CCCOS(C)(=O)=O)oc1Cc1cc2c(cc1CCNC(=O)C(F)(F)F)OCO2.

What is the InChIKey of 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate?

The InChIKey is DEMCRDDTRJBXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO8S/c1-29-16-11-15(4-3-7-32-34(2,27)28)33-19(16)10-14-9-18-17(30-12-31-18)8-13(14)5-6-25-20(26)21(22,23)24/h8-9,11H,3-7,10,12H2,1-2H3,(H,25,26).

What are the key properties of 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate?

3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate has a molecular weight of 507.48 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-5-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]methyl]furan-2-yl]propyl methanesulfonate is sourced from PubChem (CID 155103962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).