5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

C30H24O4P2S — CID 122225176

IUPAC5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESO=P(c1ccccc1)(c1ccccc1)c1sc(P(=O)(c2ccccc2)c2ccccc2)c2c1OCCO2
InChIInChI=1S/C30H24O4P2S/c31-35(23-13-5-1-6-14-23,24-15-7-2-8-16-24)29-27-28(34-22-21-33-27)30(37-29)36(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2
InChIKeyNUFYAIDUEMBDEQ-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.80
Rot. Bonds6

About 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 122225176) has the molecular formula C30H24O4P2S and a molecular weight of 542.53 g/mol. Its IUPAC name is 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID122225176
Molecular FormulaC30H24O4P2S
Molecular Weight542.53 g/mol
Exact Mass542.09
IUPAC Name5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESO=P(c1ccccc1)(c1ccccc1)c1sc(P(=O)(c2ccccc2)c2ccccc2)c2c1OCCO2
InChIInChI=1S/C30H24O4P2S/c31-35(23-13-5-1-6-14-23,24-15-7-2-8-16-24)29-27-28(34-22-21-33-27)30(37-29)36(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2
InChIKeyNUFYAIDUEMBDEQ-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 122225176) is 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is O=P(c1ccccc1)(c1ccccc1)c1sc(P(=O)(c2ccccc2)c2ccccc2)c2c1OCCO2.
What is the InChIKey of 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is NUFYAIDUEMBDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O4P2S/c31-35(23-13-5-1-6-14-23,24-15-7-2-8-16-24)29-27-28(34-22-21-33-27)30(37-29)36(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2.
What are the key properties of 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 542.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(diphenylphosphoryl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 122225176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).