2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid

C13H13NO6S — CID 604114

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO6S/c1-21(19,20)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKeyLHFMZTWTJXSQGK-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.17
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid (PubChem CID 604114) has the molecular formula C13H13NO6S and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
PubChem CID604114
Molecular FormulaC13H13NO6S
Molecular Weight311.31 g/mol
Exact Mass311.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO6S/c1-21(19,20)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKeyLHFMZTWTJXSQGK-UHFFFAOYSA-N
XLogP0.17
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 6593050
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186559
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 8625655
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid (CID 604114) is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid?
The InChIKey is LHFMZTWTJXSQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-21(19,20)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid?
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid has a molecular weight of 311.31 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 604114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).