4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid

C28H17NO9S — CID 2267826

IUPAC4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C(=O)O)cc5)cc4)cc3C2=O)cc1
InChIInChI=1S/C28H17NO9S/c30-25-23-14-9-20(15-24(23)26(31)29(25)18-5-1-16(2-6-18)27(32)33)38-19-7-12-22(13-8-19)39(36,37)21-10-3-17(4-11-21)28(34)35/h1-15H,(H,32,33)(H,34,35)
InChIKeyZESRCOGMCJVTCM-UHFFFAOYSA-N
MW543.51 g/mol
LogP4.51
Rot. Bonds7

About 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid

4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 2267826) has the molecular formula C28H17NO9S and a molecular weight of 543.51 g/mol. Its IUPAC name is 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid
PubChem CID2267826
Molecular FormulaC28H17NO9S
Molecular Weight543.51 g/mol
Exact Mass543.06
IUPAC Name4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C(=O)O)cc5)cc4)cc3C2=O)cc1
InChIInChI=1S/C28H17NO9S/c30-25-23-14-9-20(15-24(23)26(31)29(25)18-5-1-16(2-6-18)27(32)33)38-19-7-12-22(13-8-19)39(36,37)21-10-3-17(4-11-21)28(34)35/h1-15H,(H,32,33)(H,34,35)
InChIKeyZESRCOGMCJVTCM-UHFFFAOYSA-N
XLogP4.51
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid (CID 2267826) is 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C(=O)O)cc5)cc4)cc3C2=O)cc1.
What is the InChIKey of 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid?
The InChIKey is ZESRCOGMCJVTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO9S/c30-25-23-14-9-20(15-24(23)26(31)29(25)18-5-1-16(2-6-18)27(32)33)38-19-7-12-22(13-8-19)39(36,37)21-10-3-17(4-11-21)28(34)35/h1-15H,(H,32,33)(H,34,35).
What are the key properties of 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid?
4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 543.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-carboxyphenyl)sulfonylphenoxy]-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 2267826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).