3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid

C12H12O5S — CID 117119514

IUPAC3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(CC1=CS(=O)(=O)c2cccc(O)c21)C(=O)O
InChIInChI=1S/C12H12O5S/c1-7(12(14)15)5-8-6-18(16,17)10-4-2-3-9(13)11(8)10/h2-4,6-7,13H,5H2,1H3,(H,14,15)
InChIKeyIQDLEICJSLLZJS-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.63
Rot. Bonds3

About 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid

3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 117119514) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
PubChem CID117119514
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(CC1=CS(=O)(=O)c2cccc(O)c21)C(=O)O
InChIInChI=1S/C12H12O5S/c1-7(12(14)15)5-8-6-18(16,17)10-4-2-3-9(13)11(8)10/h2-4,6-7,13H,5H2,1H3,(H,14,15)
InChIKeyIQDLEICJSLLZJS-UHFFFAOYSA-N
XLogP1.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170648
3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325703
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399286
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
CID 117170557

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid (CID 117119514) is 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid is CC(CC1=CS(=O)(=O)c2cccc(O)c21)C(=O)O.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is IQDLEICJSLLZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-7(12(14)15)5-8-6-18(16,17)10-4-2-3-9(13)11(8)10/h2-4,6-7,13H,5H2,1H3,(H,14,15).
What are the key properties of 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117119514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).