2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

C21H17F26O6PS2 — CID 168509882

About 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide

2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 168509882) has the molecular formula C21H17F26O6PS2 and a molecular weight of 954.42 g/mol. Its IUPAC name is 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

• Compound Name: 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
• PubChem CID: 168509882
• Molecular Formula: C21H17F26O6PS2
• Molecular Weight: 954.42 g/mol
• Exact Mass: 953.98
• IUPAC Name: 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide
• SMILES: O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
• InChI: InChI=1S/C21H17F26O6PS2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-55-7-9(5-52-54(48,49)53-6-9)8-56(50,51)4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H,48,49)
• InChIKey: HDAAYYKYMTUWKT-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.42
LogP ≤ 5	9.53
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

The IUPAC name of 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 168509882) is 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

What is the SMILES notation for 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

The canonical SMILES for 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1.

What is the InChIKey of 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

The InChIKey is HDAAYYKYMTUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F26O6PS2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-55-7-9(5-52-54(48,49)53-6-9)8-56(50,51)4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H,48,49).

What are the key properties of 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 954.42 g/mol, XLogP of 9.53, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 168509882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).