2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid

C12H12O5S — CID 117197066

IUPAC2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=Cc2cccc(O)c2S1(=O)=O
InChIInChI=1S/C12H12O5S/c1-12(2,11(14)15)9-6-7-4-3-5-8(13)10(7)18(9,16)17/h3-6,13H,1-2H3,(H,14,15)
InChIKeyLYECUSGFOFMBLH-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.63
Rot. Bonds2

About 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid

2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid (PubChem CID 117197066) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid
PubChem CID117197066
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=Cc2cccc(O)c2S1(=O)=O
InChIInChI=1S/C12H12O5S/c1-12(2,11(14)15)9-6-7-4-3-5-8(13)10(7)18(9,16)17/h3-6,13H,1-2H3,(H,14,15)
InChIKeyLYECUSGFOFMBLH-UHFFFAOYSA-N
XLogP1.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid (CID 117197066) is 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1=Cc2cccc(O)c2S1(=O)=O.
What is the InChIKey of 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid?
The InChIKey is LYECUSGFOFMBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-12(2,11(14)15)9-6-7-4-3-5-8(13)10(7)18(9,16)17/h3-6,13H,1-2H3,(H,14,15).
What are the key properties of 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid?
2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117197066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).