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

C23H17NO7S — CID 1231008

IUPAC4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESCCOc1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2C1=O
InChIInChI=1S/C23H17NO7S/c1-2-31-20-6-4-3-5-19(20)24-21(25)17-12-11-16(13-18(17)22(24)26)32(29,30)15-9-7-14(8-10-15)23(27)28/h3-13H,2H2,1H3,(H,27,28)
InChIKeyNQUXAHYSQYFITN-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.42
Rot. Bonds6

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

4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (PubChem CID 1231008) has the molecular formula C23H17NO7S and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
PubChem CID1231008
Molecular FormulaC23H17NO7S
Molecular Weight451.46 g/mol
Exact Mass451.07
IUPAC Name4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESCCOc1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2C1=O
InChIInChI=1S/C23H17NO7S/c1-2-31-20-6-4-3-5-19(20)24-21(25)17-12-11-16(13-18(17)22(24)26)32(29,30)15-9-7-14(8-10-15)23(27)28/h3-13H,2H2,1H3,(H,27,28)
InChIKeyNQUXAHYSQYFITN-UHFFFAOYSA-N
XLogP3.42
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (CID 1231008) is 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is CCOc1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2C1=O.
What is the InChIKey of 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The InChIKey is NQUXAHYSQYFITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO7S/c1-2-31-20-6-4-3-5-19(20)24-21(25)17-12-11-16(13-18(17)22(24)26)32(29,30)15-9-7-14(8-10-15)23(27)28/h3-13H,2H2,1H3,(H,27,28).
What are the key properties of 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid has a molecular weight of 451.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1231008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).