2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate

C14H18F6NO7S- — CID 140614194

About 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate

2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140614194) has the molecular formula C14H18F6NO7S- and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 140614194
• Molecular Formula: C14H18F6NO7S-
• Molecular Weight: 458.35 g/mol
• Exact Mass: 458.07
• IUPAC Name: 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
• SMILES: C=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F
• InChI: InChI=1S/C14H19F6NO7S/c1-4-6-21(7-5-2)11(23)13(14(18,19)20,28-10(22)9(3)15)27-8-12(16,17)29(24,25)26/h3-8H2,1-2H3,(H,24,25,26)/p-1
• InChIKey: FLUYGSUHGQYQRU-UHFFFAOYSA-M
• XLogP: 2.07
• TPSA: 113.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate (CID 140614194) is 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate.

What is the SMILES notation for 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?

The canonical SMILES for 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate is C=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F.

What is the InChIKey of 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is FLUYGSUHGQYQRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19F6NO7S/c1-4-6-21(7-5-2)11(23)13(14(18,19)20,28-10(22)9(3)15)27-8-12(16,17)29(24,25)26/h3-8H2,1-2H3,(H,24,25,26)/p-1.

What are the key properties of 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?

2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 458.35 g/mol, XLogP of 2.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140614194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).