1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid

C18H17F13O10S — CID 121360636

About 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 121360636) has the molecular formula C18H17F13O10S and a molecular weight of 672.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid
• PubChem CID: 121360636
• Molecular Formula: C18H17F13O10S
• Molecular Weight: 672.36 g/mol
• Exact Mass: 672.03
• IUPAC Name: 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid
• SMILES: C=C(C)C(=O)OCCOC(=O)COCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C18H17F13O10S/c1-8(2)11(33)40-4-3-39-10(32)7-38-6-9(41-12(34)14(21,22)42(35,36)37)5-13(19,20)16(24,25)15(23,17(26,27)28)18(29,30)31/h9H,1,3-7H2,2H3,(H,35,36,37)
• InChIKey: MVDQTCWRFJBGBL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.36
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid (CID 121360636) is 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid is C=C(C)C(=O)OCCOC(=O)COCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OC(=O)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid?

The InChIKey is MVDQTCWRFJBGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F13O10S/c1-8(2)11(33)40-4-3-39-10(32)7-38-6-9(41-12(34)14(21,22)42(35,36)37)5-13(19,20)16(24,25)15(23,17(26,27)28)18(29,30)31/h9H,1,3-7H2,2H3,(H,35,36,37).

What are the key properties of 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid?

1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 672.36 g/mol, XLogP of 3.55, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4,4,5,5,6,7,7,7-octafluoro-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethoxy]-6-(trifluoromethyl)heptan-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 121360636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).