2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid

C12H12O5S — CID 117122057

IUPAC2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=CS(=O)(=O)c2cc(O)ccc21
InChIInChI=1S/C12H12O5S/c1-12(2,11(14)15)9-6-18(16,17)10-5-7(13)3-4-8(9)10/h3-6,13H,1-2H3,(H,14,15)
InChIKeyLHRGCQSTBOSURG-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.63
Rot. Bonds2

About 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid

2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid (PubChem CID 117122057) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
PubChem CID117122057
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1=CS(=O)(=O)c2cc(O)ccc21
InChIInChI=1S/C12H12O5S/c1-12(2,11(14)15)9-6-18(16,17)10-5-7(13)3-4-8(9)10/h3-6,13H,1-2H3,(H,14,15)
InChIKeyLHRGCQSTBOSURG-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-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid (CID 117122057) is 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1=CS(=O)(=O)c2cc(O)ccc21.
What is the InChIKey of 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
The InChIKey is LHRGCQSTBOSURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-12(2,11(14)15)9-6-18(16,17)10-5-7(13)3-4-8(9)10/h3-6,13H,1-2H3,(H,14,15).
What are the key properties of 2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid?
2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-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-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117122057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).