1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid

C19H19F7O7S — CID 161369056

About 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid

1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid (PubChem CID 161369056) has the molecular formula C19H19F7O7S and a molecular weight of 524.41 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid
• PubChem CID: 161369056
• Molecular Formula: C19H19F7O7S
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.07
• IUPAC Name: 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid
• SMILES: C=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H19F7O7S/c1-2-15(28)33-17(18(22,23)24,14(27)12-13-8-4-3-5-9-13)32-11-7-6-10-16(20,21)19(25,26)34(29,30)31/h2-5,8-9H,1,6-7,10-12H2,(H,29,30,31)
• InChIKey: SHCIOWPSTNJBCU-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid (CID 161369056) is 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid is C=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)Cc1ccccc1)C(F)(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid?

The InChIKey is SHCIOWPSTNJBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F7O7S/c1-2-15(28)33-17(18(22,23)24,14(27)12-13-8-4-3-5-9-13)32-11-7-6-10-16(20,21)19(25,26)34(29,30)31/h2-5,8-9H,1,6-7,10-12H2,(H,29,30,31).

What are the key properties of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid?

1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid has a molecular weight of 524.41 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid is sourced from PubChem (CID 161369056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).