2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid

C10H7NO5S — CID 87729885

IUPAC2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid
SMILESC=CN1C(=O)c2cccc(S(=O)(=O)O)c2C1=O
InChIInChI=1S/C10H7NO5S/c1-2-11-9(12)6-4-3-5-7(17(14,15)16)8(6)10(11)13/h2-5H,1H2,(H,14,15,16)
InChIKeyLUXYHQLKOYCGSM-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.67
Rot. Bonds2

About 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid

2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid (PubChem CID 87729885) has the molecular formula C10H7NO5S and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid.

Molecular Properties

Compound Name2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid
PubChem CID87729885
Molecular FormulaC10H7NO5S
Molecular Weight253.23 g/mol
Exact Mass253.00
IUPAC Name2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid
SMILESC=CN1C(=O)c2cccc(S(=O)(=O)O)c2C1=O
InChIInChI=1S/C10H7NO5S/c1-2-11-9(12)6-4-3-5-7(17(14,15)16)8(6)10(11)13/h2-5H,1H2,(H,14,15,16)
InChIKeyLUXYHQLKOYCGSM-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid?
The IUPAC name of 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid (CID 87729885) is 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid.
What is the SMILES notation for 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid?
The canonical SMILES for 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid is C=CN1C(=O)c2cccc(S(=O)(=O)O)c2C1=O.
What is the InChIKey of 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid?
The InChIKey is LUXYHQLKOYCGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5S/c1-2-11-9(12)6-4-3-5-7(17(14,15)16)8(6)10(11)13/h2-5H,1H2,(H,14,15,16).
What are the key properties of 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid?
2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid has a molecular weight of 253.23 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid is sourced from PubChem (CID 87729885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).