2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid

C10H10O4S — CID 135263398

IUPAC2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C10H10O4S/c11-10(12)4-7-1-2-8-5-15(13,14)6-9(8)3-7/h1-3H,4-6H2,(H,11,12)
InChIKeyZYQMMBVKOQXUDJ-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.74
Rot. Bonds2

About 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid

2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid (PubChem CID 135263398) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid
PubChem CID135263398
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C10H10O4S/c11-10(12)4-7-1-2-8-5-15(13,14)6-9(8)3-7/h1-3H,4-6H2,(H,11,12)
InChIKeyZYQMMBVKOQXUDJ-UHFFFAOYSA-N
XLogP0.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid?
The IUPAC name of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid (CID 135263398) is 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid?
The canonical SMILES for 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid is O=C(O)Cc1ccc2c(c1)CS(=O)(=O)C2.
What is the InChIKey of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid?
The InChIKey is ZYQMMBVKOQXUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c11-10(12)4-7-1-2-8-5-15(13,14)6-9(8)3-7/h1-3H,4-6H2,(H,11,12).
What are the key properties of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid?
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid has a molecular weight of 226.25 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetic acid is sourced from PubChem (CID 135263398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).