1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate

C38H34F16O16S2-2 — CID 161175037

About 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate (PubChem CID 161175037) has the molecular formula C38H34F16O16S2-2 and a molecular weight of 1114.78 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate
• PubChem CID: 161175037
• Molecular Formula: C38H34F16O16S2-2
• Molecular Weight: 1114.78 g/mol
• Exact Mass: 1114.10
• IUPAC Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate
• SMILES: C=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCc1ccccc1)C(F)(F)F.C=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)Oc1ccc(C)cc1)C(F)(F)F
• InChI: InChI=1S/2C19H18F8O8S/c1-11-5-7-13(8-6-11)34-15(29)17(18(23,24)25,35-14(28)12(2)20)33-10-4-3-9-16(21,22)19(26,27)36(30,31)32;1-12(20)14(28)35-17(18(23,24)25,15(29)33-11-13-7-3-2-4-8-13)34-10-6-5-9-16(21,22)19(26,27)36(30,31)32/h5-8H,2-4,9-10H2,1H3,(H,30,31,32);2-4,7-8H,1,5-6,9-11H2,(H,30,31,32)/p-2
• InChIKey: URROWVCSPUTJOI-UHFFFAOYSA-L
• XLogP: 8.12
• TPSA: 238.06 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.78
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate (CID 161175037) is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate.

What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate?

The canonical SMILES for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate is C=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCc1ccccc1)C(F)(F)F.C=C(F)C(=O)OC(OCCCCC(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-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate?

The InChIKey is URROWVCSPUTJOI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H18F8O8S/c1-11-5-7-13(8-6-11)34-15(29)17(18(23,24)25,35-14(28)12(2)20)33-10-4-3-9-16(21,22)19(26,27)36(30,31)32;1-12(20)14(28)35-17(18(23,24)25,15(29)33-11-13-7-3-2-4-8-13)34-10-6-5-9-16(21,22)19(26,27)36(30,31)32/h5-8H,2-4,9-10H2,1H3,(H,30,31,32);2-4,7-8H,1,5-6,9-11H2,(H,30,31,32)/p-2.

What are the key properties of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate?

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate has a molecular weight of 1114.78 g/mol, XLogP of 8.12, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenylmethoxypropan-2-yl]oxyhexane-1-sulfonate is sourced from PubChem (CID 161175037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).