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

C21H12BrNO6S — CID 1098901

IUPAC4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C21H12BrNO6S/c22-13-3-5-14(6-4-13)23-19(24)17-10-9-16(11-18(17)20(23)25)30(28,29)15-7-1-12(2-8-15)21(26)27/h1-11H,(H,26,27)
InChIKeyVYBBHEQQVRDNBN-UHFFFAOYSA-N
MW486.30 g/mol
LogP3.78
Rot. Bonds4

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

4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (PubChem CID 1098901) has the molecular formula C21H12BrNO6S and a molecular weight of 486.30 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
PubChem CID1098901
Molecular FormulaC21H12BrNO6S
Molecular Weight486.30 g/mol
Exact Mass484.96
IUPAC Name4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C21H12BrNO6S/c22-13-3-5-14(6-4-13)23-19(24)17-10-9-16(11-18(17)20(23)25)30(28,29)15-7-1-12(2-8-15)21(26)27/h1-11H,(H,26,27)
InChIKeyVYBBHEQQVRDNBN-UHFFFAOYSA-N
XLogP3.78
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (CID 1098901) is 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The InChIKey is VYBBHEQQVRDNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrNO6S/c22-13-3-5-14(6-4-13)23-19(24)17-10-9-16(11-18(17)20(23)25)30(28,29)15-7-1-12(2-8-15)21(26)27/h1-11H,(H,26,27).
What are the key properties of 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid has a molecular weight of 486.30 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1098901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).