3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid

C12H11NO6S — CID 121012247

IUPAC3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO6S/c14-10(15)5-6-20(18,19)7-13-11(16)8-3-1-2-4-9(8)12(13)17/h1-4H,5-7H2,(H,14,15)
InChIKeyDHXUOPXHBRCCHS-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.13
Rot. Bonds5

About 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid

3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid (PubChem CID 121012247) has the molecular formula C12H11NO6S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid
PubChem CID121012247
Molecular FormulaC12H11NO6S
Molecular Weight297.29 g/mol
Exact Mass297.03
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO6S/c14-10(15)5-6-20(18,19)7-13-11(16)8-3-1-2-4-9(8)12(13)17/h1-4H,5-7H2,(H,14,15)
InChIKeyDHXUOPXHBRCCHS-UHFFFAOYSA-N
XLogP0.13
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.13
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

5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
3-[(1,3-dioxoisoindol-2-yl)methyl-methylamino]propanoic acid
CID 60987323
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
potassium;sodium;(1,3-dioxoisoindol-2-yl)methanesulfonic acid;hydride
CID 173444664
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
CID 18790661
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid (CID 121012247) is 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid?
The InChIKey is DHXUOPXHBRCCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S/c14-10(15)5-6-20(18,19)7-13-11(16)8-3-1-2-4-9(8)12(13)17/h1-4H,5-7H2,(H,14,15).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid?
3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid has a molecular weight of 297.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dioxoisoindol-2-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 121012247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).