1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid

C18H17F7O8S — CID 161290939

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid (PubChem CID 161290939) has the molecular formula C18H17F7O8S and a molecular weight of 526.38 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
• PubChem CID: 161290939
• Molecular Formula: C18H17F7O8S
• Molecular Weight: 526.38 g/mol
• Exact Mass: 526.05
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
• SMILES: C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)Oc1ccc(C)cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F7O8S/c1-10(2)13(26)33-16(17(21,22)23,14(27)32-12-6-4-11(3)5-7-12)31-9-8-15(19,20)18(24,25)34(28,29)30/h4-7H,1,8-9H2,2-3H3,(H,28,29,30)
• InChIKey: LGZGKXYQYISTAX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	3.80
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid (CID 161290939) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid is C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)Oc1ccc(C)cc1)C(F)(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid?

The InChIKey is LGZGKXYQYISTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F7O8S/c1-10(2)13(26)33-16(17(21,22)23,14(27)32-12-6-4-11(3)5-7-12)31-9-8-15(19,20)18(24,25)34(28,29)30/h4-7H,1,8-9H2,2-3H3,(H,28,29,30).

What are the key properties of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid?

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid has a molecular weight of 526.38 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 161290939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).