1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid

C14H14F10O8S — CID 157238380

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid (PubChem CID 157238380) has the molecular formula C14H14F10O8S and a molecular weight of 532.31 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
• PubChem CID: 157238380
• Molecular Formula: C14H14F10O8S
• Molecular Weight: 532.31 g/mol
• Exact Mass: 532.02
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-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)OC(C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H14F10O8S/c1-6(2)8(25)32-11(13(20,21)22,9(26)31-7(3)12(17,18)19)30-5-4-10(15,16)14(23,24)33(27,28)29/h7H,1,4-5H2,2-3H3,(H,27,28,29)
• InChIKey: XLQLYHWDGSQIDM-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.31
LogP ≤ 5	3.38
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': '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-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid (CID 157238380) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid.

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

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-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)OC(C)C(F)(F)F)C(F)(F)F.

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

The InChIKey is XLQLYHWDGSQIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F10O8S/c1-6(2)8(25)32-11(13(20,21)22,9(26)31-7(3)12(17,18)19)30-5-4-10(15,16)14(23,24)33(27,28)29/h7H,1,4-5H2,2-3H3,(H,27,28,29).

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

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid has a molecular weight of 532.31 g/mol, XLogP of 3.38, 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-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 157238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).