2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid

C12H13FO4S — CID 117202013

IUPAC2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H13FO4S/c1-12(2,11(14)15)9-6-18(16,17)10-4-3-7(13)5-8(9)10/h3-5,9H,6H2,1-2H3,(H,14,15)
InChIKeyFXVCDYUFZSYKHI-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.81
Rot. Bonds2

About 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid

2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 117202013) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
PubChem CID117202013
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H13FO4S/c1-12(2,11(14)15)9-6-18(16,17)10-4-3-7(13)5-8(9)10/h3-5,9H,6H2,1-2H3,(H,14,15)
InChIKeyFXVCDYUFZSYKHI-UHFFFAOYSA-N
XLogP1.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
CID 84704436
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117202370
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 117201991
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid
CID 83149413
7-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84637578
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2,2-dimethylpropanamide
CID 104925276
1-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117201993
2-(5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 81008472
4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 118329340
4-tert-butyl-6-(4-tert-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-8-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 130178605
(4R)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 28947359

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid (CID 117202013) is 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1CS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is FXVCDYUFZSYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-12(2,11(14)15)9-6-18(16,17)10-4-3-7(13)5-8(9)10/h3-5,9H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid?
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117202013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).