5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide

C29H17F42O4PS2 — CID 163324548

About 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide

5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 163324548) has the molecular formula C29H17F42O4PS2 and a molecular weight of 1322.48 g/mol. Its IUPAC name is 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

• Compound Name: 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide
• PubChem CID: 163324548
• Molecular Formula: C29H17F42O4PS2
• Molecular Weight: 1322.48 g/mol
• Exact Mass: 1321.96
• IUPAC Name: 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
• InChI: InChI=1S/C29H17F42O4PS2/c30-10(31,12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)22(54,55)24(58,59)26(62,63)28(66,67)68)1-3-77-7-9(5-74-76(72,73)75-6-9)8-78-4-2-11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(52,53)23(56,57)25(60,61)27(64,65)29(69,70)71/h1-8H2,(H,72,73)
• InChIKey: NAGFOIMIKUARSC-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1322.48
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

The IUPAC name of 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide (CID 163324548) is 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide.

What is the SMILES notation for 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

The canonical SMILES for 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1.

What is the InChIKey of 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

The InChIKey is NAGFOIMIKUARSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F42O4PS2/c30-10(31,12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)22(54,55)24(58,59)26(62,63)28(66,67)68)1-3-77-7-9(5-74-76(72,73)75-6-9)8-78-4-2-11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(52,53)23(56,57)25(60,61)27(64,65)29(69,70)71/h1-8H2,(H,72,73).

What are the key properties of 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 1322.48 g/mol, XLogP of 15.93, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanylmethyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 163324548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).