5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid

C14H16FO5PS — CID 168982531

IUPAC5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCOP(=O)(OCC)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C14H16FO5PS/c1-3-19-21(18,20-4-2)13(15)9-5-6-11-10(7-9)8-12(22-11)14(16)17/h5-8,13H,3-4H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyPPJKPWIEHGBQHZ-CYBMUJFWSA-N
MW346.32 g/mol
LogP4.83
Rot. Bonds7

About 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid

5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 168982531) has the molecular formula C14H16FO5PS and a molecular weight of 346.32 g/mol. Its IUPAC name is 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID168982531
Molecular FormulaC14H16FO5PS
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCOP(=O)(OCC)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C14H16FO5PS/c1-3-19-21(18,20-4-2)13(15)9-5-6-11-10(7-9)8-12(22-11)14(16)17/h5-8,13H,3-4H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyPPJKPWIEHGBQHZ-CYBMUJFWSA-N
XLogP4.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1-benzothiophene-2-carboxylic acid
CID 605987
3-Methyl-1-benzothiophene-2-carboxylic acid
CID 821868
2-Borono-1-benzothiophene-7-carboxylic acid
CID 135742159
1-Benzothiophene-7-carboxylic acid
CID 14235073
4-Fluoro-1-benzothiophene-2-carboxylic acid
CID 737855
5-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 2783043
1-Benzothiophene-5-carboxylic acid
CID 2795444
2-Acetyl-1-benzothiophene-5-carboxylic acid
CID 53233007
3-Methyl-1-benzothiophene-5-carboxylic acid
CID 821992
5-Methyl-1-benzothiophene-3-carboxylic acid
CID 12825871
2-Methyl-1-benzothiophene-3-carboxylic acid
CID 15656848
5-Fluoro-1-benzothiophene-2-carboxylic acid
CID 901439

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid (CID 168982531) is 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid is CCOP(=O)(OCC)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is PPJKPWIEHGBQHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16FO5PS/c1-3-19-21(18,20-4-2)13(15)9-5-6-11-10(7-9)8-12(22-11)14(16)17/h5-8,13H,3-4H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid?
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 346.32 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168982531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).