1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid

C13H14F8O8S — CID 140614168

About 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid

1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid (PubChem CID 140614168) has the molecular formula C13H14F8O8S and a molecular weight of 482.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid
• PubChem CID: 140614168
• Molecular Formula: C13H14F8O8S
• Molecular Weight: 482.30 g/mol
• Exact Mass: 482.03
• IUPAC Name: 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid
• SMILES: C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H14F8O8S/c1-6(12(16,17)18)7(22)28-11(13(19,20)21,8(23)29-9(2,3)4)27-5-10(14,15)30(24,25)26/h1,5H2,2-4H3,(H,24,25,26)
• InChIKey: QXYFYOKGZXJOOR-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.30
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
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 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid (CID 140614168) is 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid is C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)O)(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid?

The InChIKey is QXYFYOKGZXJOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F8O8S/c1-6(12(16,17)18)7(22)28-11(13(19,20)21,8(23)29-9(2,3)4)27-5-10(14,15)30(24,25)26/h1,5H2,2-4H3,(H,24,25,26).

What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid?

1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid has a molecular weight of 482.30 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid is sourced from PubChem (CID 140614168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).