2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide

C21H23F2O5PS — CID 24947109

IUPAC2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)C1=C(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H23F2O5PS/c1-4-27-29(24,28-5-2)19(13-15-10-11-17(22)18(23)12-15)21-14(3)16-8-6-7-9-20(16)30(21,25)26/h6-12,19H,4-5,13H2,1-3H3
InChIKeyJYJAQIYYDGONKJ-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.36
Rot. Bonds8

About 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide

2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 24947109) has the molecular formula C21H23F2O5PS and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide
PubChem CID24947109
Molecular FormulaC21H23F2O5PS
Molecular Weight456.45 g/mol
Exact Mass456.10
IUPAC Name2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)C1=C(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H23F2O5PS/c1-4-27-29(24,28-5-2)19(13-15-10-11-17(22)18(23)12-15)21-14(3)16-8-6-7-9-20(16)30(21,25)26/h6-12,19H,4-5,13H2,1-3H3
InChIKeyJYJAQIYYDGONKJ-UHFFFAOYSA-N
XLogP5.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.36
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 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide (CID 24947109) is 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide is CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)C1=C(C)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is JYJAQIYYDGONKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2O5PS/c1-4-27-29(24,28-5-2)19(13-15-10-11-17(22)18(23)12-15)21-14(3)16-8-6-7-9-20(16)30(21,25)26/h6-12,19H,4-5,13H2,1-3H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide?
2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 456.45 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 24947109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).