3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

C13H13FO4S — CID 117196797

IUPAC3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1=Cc2cccc(F)c2S1(=O)=O)C(=O)O
InChIInChI=1S/C13H13FO4S/c1-13(2,12(15)16)7-9-6-8-4-3-5-10(14)11(8)19(9,17)18/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyBFUIIVNEIZRTHP-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.45
Rot. Bonds3

About 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117196797) has the molecular formula C13H13FO4S and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117196797
Molecular FormulaC13H13FO4S
Molecular Weight284.31 g/mol
Exact Mass284.05
IUPAC Name3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1=Cc2cccc(F)c2S1(=O)=O)C(=O)O
InChIInChI=1S/C13H13FO4S/c1-13(2,12(15)16)7-9-6-8-4-3-5-10(14)11(8)19(9,17)18/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyBFUIIVNEIZRTHP-UHFFFAOYSA-N
XLogP2.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanol
CID 117183111
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117196795
2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde
CID 117196736
1-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196743
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183055
2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117197066
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117196774
3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid
CID 117357574
3-[3-(6-amino-3-fluoro-2-pyridinyl)phenyl]-2,2-dimethylpropanoic acid
CID 156541662

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (CID 117196797) is 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1=Cc2cccc(F)c2S1(=O)=O)C(=O)O.
What is the InChIKey of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BFUIIVNEIZRTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4S/c1-13(2,12(15)16)7-9-6-8-4-3-5-10(14)11(8)19(9,17)18/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117196797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).