4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid

C21H13NO7S — CID 4124462

IUPAC4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2cccc(O)c2)C3=O)cc1
InChIInChI=1S/C21H13NO7S/c23-14-3-1-2-13(10-14)22-19(24)17-9-8-16(11-18(17)20(22)25)30(28,29)15-6-4-12(5-7-15)21(26)27/h1-11,23H,(H,26,27)
InChIKeyCERSYDPSKRVNBN-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.72
Rot. Bonds4

About 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid

4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (PubChem CID 4124462) has the molecular formula C21H13NO7S and a molecular weight of 423.40 g/mol. Its IUPAC name is 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
PubChem CID4124462
Molecular FormulaC21H13NO7S
Molecular Weight423.40 g/mol
Exact Mass423.04
IUPAC Name4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2cccc(O)c2)C3=O)cc1
InChIInChI=1S/C21H13NO7S/c23-14-3-1-2-13(10-14)22-19(24)17-9-8-16(11-18(17)20(22)25)30(28,29)15-6-4-12(5-7-15)21(26)27/h1-11,23H,(H,26,27)
InChIKeyCERSYDPSKRVNBN-UHFFFAOYSA-N
XLogP2.72
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
CID 2867239
1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
CID 4155105
5-hydroxy-2-[3-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 67886506
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-(3-hydroxyphenyl)-5-[3-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]isoindole-1,3-dione
CID 17386922
4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid
CID 1202024
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 2262954
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (CID 4124462) is 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2cccc(O)c2)C3=O)cc1.
What is the InChIKey of 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The InChIKey is CERSYDPSKRVNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO7S/c23-14-3-1-2-13(10-14)22-19(24)17-9-8-16(11-18(17)20(22)25)30(28,29)15-6-4-12(5-7-15)21(26)27/h1-11,23H,(H,26,27).
What are the key properties of 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid has a molecular weight of 423.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is sourced from PubChem (CID 4124462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).