4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole

C22H24FO5PS — CID 24946587

IUPAC4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc2c1OCO2)c1sc2ccccc2c1C
InChIInChI=1S/C22H24FO5PS/c1-4-27-29(24,28-5-2)19(22-14(3)17-8-6-7-9-20(17)30-22)11-15-10-16(23)12-18-21(15)26-13-25-18/h6-10,12,19H,4-5,11,13H2,1-3H3
InChIKeyFJYQGTOQAYABGN-UHFFFAOYSA-N
MW450.47 g/mol
LogP6.63
Rot. Bonds8

About 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole

4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole (PubChem CID 24946587) has the molecular formula C22H24FO5PS and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole.

Molecular Properties

Compound Name4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole
PubChem CID24946587
Molecular FormulaC22H24FO5PS
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc2c1OCO2)c1sc2ccccc2c1C
InChIInChI=1S/C22H24FO5PS/c1-4-27-29(24,28-5-2)19(22-14(3)17-8-6-7-9-20(17)30-22)11-15-10-16(23)12-18-21(15)26-13-25-18/h6-10,12,19H,4-5,11,13H2,1-3H3
InChIKeyFJYQGTOQAYABGN-UHFFFAOYSA-N
XLogP6.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole?
The IUPAC name of 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole (CID 24946587) is 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole.
What is the SMILES notation for 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole?
The canonical SMILES for 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole is CCOP(=O)(OCC)C(Cc1cc(F)cc2c1OCO2)c1sc2ccccc2c1C.
What is the InChIKey of 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole?
The InChIKey is FJYQGTOQAYABGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FO5PS/c1-4-27-29(24,28-5-2)19(22-14(3)17-8-6-7-9-20(17)30-22)11-15-10-16(23)12-18-21(15)26-13-25-18/h6-10,12,19H,4-5,11,13H2,1-3H3.
What are the key properties of 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole?
4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole has a molecular weight of 450.47 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole is sourced from PubChem (CID 24946587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).