2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide

C29H13F46O4PS2 — CID 101197410

About 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide

2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 101197410) has the molecular formula C29H13F46O4PS2 and a molecular weight of 1394.44 g/mol. Its IUPAC name is 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

• Compound Name: 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide
• PubChem CID: 101197410
• Molecular Formula: C29H13F46O4PS2
• Molecular Weight: 1394.44 g/mol
• Exact Mass: 1393.93
• IUPAC Name: 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide
• SMILES: O=P1(O)OCC(SCCC(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)C(F)(F)F)(SCCC(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)C(F)(F)F)CO1
• InChI: InChI=1S/C29H13F46O4PS2/c30-8(31,10(34,35)12(38,39)14(42,43)16(46,47)18(50,51)20(54,55)22(58,59)24(62,63)26(66,67)28(70,71)72)1-3-81-7(5-78-80(76,77)79-6-7)82-4-2-9(32,33)11(36,37)13(40,41)15(44,45)17(48,49)19(52,53)21(56,57)23(60,61)25(64,65)27(68,69)29(73,74)75/h1-6H2,(H,76,77)
• InChIKey: BXDOBJXBYWDWFR-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1394.44
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

The IUPAC name of 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide (CID 101197410) is 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide.

What is the SMILES notation for 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

The canonical SMILES for 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide is O=P1(O)OCC(SCCC(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)C(F)(F)F)(SCCC(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)C(F)(F)F)CO1.

What is the InChIKey of 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

The InChIKey is BXDOBJXBYWDWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13F46O4PS2/c30-8(31,10(34,35)12(38,39)14(42,43)16(46,47)18(50,51)20(54,55)22(58,59)24(62,63)26(66,67)28(70,71)72)1-3-81-7(5-78-80(76,77)79-6-7)82-4-2-9(32,33)11(36,37)13(40,41)15(44,45)17(48,49)19(52,53)21(56,57)23(60,61)25(64,65)27(68,69)29(73,74)75/h1-6H2,(H,76,77).

What are the key properties of 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide?

2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 1394.44 g/mol, XLogP of 16.91, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 101197410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).