2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate

C19H22F10O8S — CID 135196028

About 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 135196028) has the molecular formula C19H22F10O8S and a molecular weight of 600.42 g/mol. Its IUPAC name is 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 135196028
• Molecular Formula: C19H22F10O8S
• Molecular Weight: 600.42 g/mol
• Exact Mass: 600.09
• IUPAC Name: 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: CCCOCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCOS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C19H22F10O8S/c1-3-8-32-12-16(22,23)36-19(28,29)37-18(26,27)17(24,25)35-15(20,21)11-33-9-10-34-38(30,31)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
• InChIKey: PRAXZSMBJILGDZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.42
LogP ≤ 5	5.11
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate (CID 135196028) is 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate is CCCOCC(F)(F)OC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCCOS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is PRAXZSMBJILGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F10O8S/c1-3-8-32-12-16(22,23)36-19(28,29)37-18(26,27)17(24,25)35-15(20,21)11-33-9-10-34-38(30,31)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3.

What are the key properties of 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 600.42 g/mol, XLogP of 5.11, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(1,1-difluoro-2-propoxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135196028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).