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

C11H12O5S — CID 117198971

IUPAC2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)C1Cc2c(O)cccc2S1(=O)=O
InChIInChI=1S/C11H12O5S/c1-6(11(13)14)10-5-7-8(12)3-2-4-9(7)17(10,15)16/h2-4,6,10,12H,5H2,1H3,(H,13,14)
InChIKeyYHMPMGVRLNAQMZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.81
Rot. Bonds2

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

2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117198971) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
PubChem CID117198971
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)C1Cc2c(O)cccc2S1(=O)=O
InChIInChI=1S/C11H12O5S/c1-6(11(13)14)10-5-7-8(12)3-2-4-9(7)17(10,15)16/h2-4,6,10,12H,5H2,1H3,(H,13,14)
InChIKeyYHMPMGVRLNAQMZ-UHFFFAOYSA-N
XLogP0.81
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid (CID 117198971) is 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is CC(C(=O)O)C1Cc2c(O)cccc2S1(=O)=O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is YHMPMGVRLNAQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-6(11(13)14)10-5-7-8(12)3-2-4-9(7)17(10,15)16/h2-4,6,10,12H,5H2,1H3,(H,13,14).
What are the key properties of 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid?
2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 256.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117198971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).