2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

C11H11FO4S — CID 117199780

IUPAC2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESCC(C(=O)O)C1CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C11H11FO4S/c1-6(11(13)14)7-5-17(15,16)9-4-2-3-8(12)10(7)9/h2-4,6-7H,5H2,1H3,(H,13,14)
InChIKeySVICVRBHWBURNW-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.42
Rot. Bonds2

About 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (PubChem CID 117199780) has the molecular formula C11H11FO4S and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
PubChem CID117199780
Molecular FormulaC11H11FO4S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESCC(C(=O)O)C1CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C11H11FO4S/c1-6(11(13)14)7-5-17(15,16)9-4-2-3-8(12)10(7)9/h2-4,6-7H,5H2,1H3,(H,13,14)
InChIKeySVICVRBHWBURNW-UHFFFAOYSA-N
XLogP1.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
CID 117199722
2-(8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
CID 105479060
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117199715
1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117199739
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
CID 61129701
3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
CID 117200263
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid
CID 55097272
3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
CID 117119465
4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
CID 117119449
2-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
CID 117203139
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (CID 117199780) is 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is CC(C(=O)O)C1CS(=O)(=O)c2cccc(F)c21.
What is the InChIKey of 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is SVICVRBHWBURNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4S/c1-6(11(13)14)7-5-17(15,16)9-4-2-3-8(12)10(7)9/h2-4,6-7H,5H2,1H3,(H,13,14).
What are the key properties of 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 117199780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).