1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate

C14H16F7O8S- — CID 140613983

About 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate (PubChem CID 140613983) has the molecular formula C14H16F7O8S- and a molecular weight of 477.33 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
• PubChem CID: 140613983
• Molecular Formula: C14H16F7O8S-
• Molecular Weight: 477.33 g/mol
• Exact Mass: 477.05
• IUPAC Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
• SMILES: C=C(C)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OC)C(F)(F)F
• InChI: InChI=1S/C14H17F7O8S/c1-8(2)9(22)29-12(10(23)27-3,13(17,18)19)28-7-5-4-6-11(15,16)14(20,21)30(24,25)26/h1,4-7H2,2-3H3,(H,24,25,26)/p-1
• InChIKey: ZSSUMPVOZXPPLO-UHFFFAOYSA-M
• XLogP: 2.50
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.33
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate (CID 140613983) is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate.

What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate?

The canonical SMILES for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate is C=C(C)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OC)C(F)(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate?

The InChIKey is ZSSUMPVOZXPPLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17F7O8S/c1-8(2)9(22)29-12(10(23)27-3,13(17,18)19)28-7-5-4-6-11(15,16)14(20,21)30(24,25)26/h1,4-7H2,2-3H3,(H,24,25,26)/p-1.

What are the key properties of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate?

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate has a molecular weight of 477.33 g/mol, XLogP of 2.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate is sourced from PubChem (CID 140613983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).