2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene

C22H24F3O4PS — CID 24946232

IUPAC2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C22H24F3O4PS/c1-4-27-30(26,28-5-2)19(21-15(3)18-8-6-7-9-20(18)31-21)14-16-10-12-17(13-11-16)29-22(23,24)25/h6-13,19H,4-5,14H2,1-3H3
InChIKeyBMJFFVYIVRGIMZ-UHFFFAOYSA-N
MW472.47 g/mol
LogP7.66
Rot. Bonds9

About 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene

2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene (PubChem CID 24946232) has the molecular formula C22H24F3O4PS and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene
PubChem CID24946232
Molecular FormulaC22H24F3O4PS
Molecular Weight472.47 g/mol
Exact Mass472.11
IUPAC Name2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C22H24F3O4PS/c1-4-27-30(26,28-5-2)19(21-15(3)18-8-6-7-9-20(18)31-21)14-16-10-12-17(13-11-16)29-22(23,24)25/h6-13,19H,4-5,14H2,1-3H3
InChIKeyBMJFFVYIVRGIMZ-UHFFFAOYSA-N
XLogP7.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 57.66
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-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene (CID 24946232) is 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene?
The InChIKey is BMJFFVYIVRGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3O4PS/c1-4-27-30(26,28-5-2)19(21-15(3)18-8-6-7-9-20(18)31-21)14-16-10-12-17(13-11-16)29-22(23,24)25/h6-13,19H,4-5,14H2,1-3H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene?
2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene has a molecular weight of 472.47 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-diethoxyphosphoryl-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24946232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).