[hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate

C12H2F10O7P2S — CID 90939737

About [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate

[hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate (PubChem CID 90939737) has the molecular formula C12H2F10O7P2S and a molecular weight of 542.14 g/mol. Its IUPAC name is [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate
• PubChem CID: 90939737
• Molecular Formula: C12H2F10O7P2S
• Molecular Weight: 542.14 g/mol
• Exact Mass: 541.88
• IUPAC Name: [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate
• SMILES: O=P(O)(Oc1c(F)c(F)c(F)c(F)c1F)OP(=S)(OO)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C12H2F10O7P2S/c13-1-3(15)7(19)11(8(20)4(1)16)26-30(24,25)29-31(32,28-23)27-12-9(21)5(17)2(14)6(18)10(12)22/h23H,(H,24,25)
• InChIKey: NECBUDHTWFKSPU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.14
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?

The IUPAC name of [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate (CID 90939737) is [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate.

What is the SMILES notation for [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?

The canonical SMILES for [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate is O=P(O)(Oc1c(F)c(F)c(F)c(F)c1F)OP(=S)(OO)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?

The InChIKey is NECBUDHTWFKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F10O7P2S/c13-1-3(15)7(19)11(8(20)4(1)16)26-30(24,25)29-31(32,28-23)27-12-9(21)5(17)2(14)6(18)10(12)22/h23H,(H,24,25).

What are the key properties of [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate?

[hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate has a molecular weight of 542.14 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroperoxy-(2,3,4,5,6-pentafluorophenoxy)phosphinothioyl] (2,3,4,5,6-pentafluorophenyl) hydrogen phosphate is sourced from PubChem (CID 90939737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).