3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate

C23H13NO8S-2 — CID 2262954

IUPAC3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C23H15NO8S/c1-12-2-3-14(23(29)30)10-19(12)24-20(25)17-9-8-16(11-18(17)21(24)26)33(31,32)15-6-4-13(5-7-15)22(27)28/h2-11H,1H3,(H,27,28)(H,29,30)/p-2
InChIKeyPFVAWNLYXCMZJK-UHFFFAOYSA-L
MW463.42 g/mol
LogP0.36
Rot. Bonds5

About 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate

3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate (PubChem CID 2262954) has the molecular formula C23H13NO8S-2 and a molecular weight of 463.42 g/mol. Its IUPAC name is 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
PubChem CID2262954
Molecular FormulaC23H13NO8S-2
Molecular Weight463.42 g/mol
Exact Mass463.04
IUPAC Name3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C23H15NO8S/c1-12-2-3-14(23(29)30)10-19(12)24-20(25)17-9-8-16(11-18(17)21(24)26)33(31,32)15-6-4-13(5-7-15)22(27)28/h2-11H,1H3,(H,27,28)(H,29,30)/p-2
InChIKeyPFVAWNLYXCMZJK-UHFFFAOYSA-L
XLogP0.36
TPSA151.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-methylbenzoyl)amino]-1,3-dioxoisoindol-5-yl]sulfonylbenzoate
CID 6982340
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate
CID 5078255
4-[2-(3-methyl-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
CID 2867239
2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
CID 4850262
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936
3-(1,3-dioxoisoindol-2-yl)-N,4-dimethylbenzamide
CID 168516556
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
The IUPAC name of 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate (CID 2262954) is 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate.
What is the SMILES notation for 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
The canonical SMILES for 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2C1=O.
What is the InChIKey of 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
The InChIKey is PFVAWNLYXCMZJK-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H15NO8S/c1-12-2-3-14(23(29)30)10-19(12)24-20(25)17-9-8-16(11-18(17)21(24)26)33(31,32)15-6-4-13(5-7-15)22(27)28/h2-11H,1H3,(H,27,28)(H,29,30)/p-2.
What are the key properties of 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate?
3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate has a molecular weight of 463.42 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate is sourced from PubChem (CID 2262954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).