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

C22H14N2O8S — CID 2867239

IUPAC4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESCc1cc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N2O8S/c1-12-10-14(4-9-19(12)24(29)30)23-20(25)17-8-7-16(11-18(17)21(23)26)33(31,32)15-5-2-13(3-6-15)22(27)28/h2-11H,1H3,(H,27,28)
InChIKeyBWEOZHIJIVKXFD-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.23
Rot. Bonds5

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

4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (PubChem CID 2867239) has the molecular formula C22H14N2O8S and a molecular weight of 466.43 g/mol. Its IUPAC name is 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
PubChem CID2867239
Molecular FormulaC22H14N2O8S
Molecular Weight466.43 g/mol
Exact Mass466.05
IUPAC Name4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
SMILESCc1cc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N2O8S/c1-12-10-14(4-9-19(12)24(29)30)23-20(25)17-8-7-16(11-18(17)21(23)26)33(31,32)15-5-2-13(3-6-15)22(27)28/h2-11H,1H3,(H,27,28)
InChIKeyBWEOZHIJIVKXFD-UHFFFAOYSA-N
XLogP3.23
TPSA151.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
CID 4124462
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 2262954
4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
CID 5115325
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
2-methyl-5-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]sulfonylisoindole-1,3-dione
CID 59266294
2-[4-[4-(5-carbonochloridoyl-1,3-dioxoisoindol-2-yl)-2-methylphenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carbonyl chloride
CID 155899332
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid
CID 1202024

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid (CID 2867239) is 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is Cc1cc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
The InChIKey is BWEOZHIJIVKXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O8S/c1-12-10-14(4-9-19(12)24(29)30)23-20(25)17-8-7-16(11-18(17)21(23)26)33(31,32)15-5-2-13(3-6-15)22(27)28/h2-11H,1H3,(H,27,28).
What are the key properties of 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid?
4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid has a molecular weight of 466.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid is sourced from PubChem (CID 2867239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).