[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C36H31NO8S — CID 4680543

About [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 4680543) has the molecular formula C36H31NO8S and a molecular weight of 637.71 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
• PubChem CID: 4680543
• Molecular Formula: C36H31NO8S
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.18
• IUPAC Name: [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)c3cccc(N4C(=O)C5CCC(c6ccccc6)CC5C4=O)c3)cc2)cc1
• InChI: InChI=1S/C36H31NO8S/c1-23-10-17-30(18-11-23)46(42,43)45-29-15-12-25(13-16-29)33(38)22-44-36(41)27-8-5-9-28(20-27)37-34(39)31-19-14-26(21-32(31)35(37)40)24-6-3-2-4-7-24/h2-13,15-18,20,26,31-32H,14,19,21-22H2,1H3
• InChIKey: ZEGQKFMTSXBWAP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 124.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

The IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 4680543) is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

The canonical SMILES for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)c3cccc(N4C(=O)C5CCC(c6ccccc6)CC5C4=O)c3)cc2)cc1.

What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

The InChIKey is ZEGQKFMTSXBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO8S/c1-23-10-17-30(18-11-23)46(42,43)45-29-15-12-25(13-16-29)33(38)22-44-36(41)27-8-5-9-28(20-27)37-34(39)31-19-14-26(21-32(31)35(37)40)24-6-3-2-4-7-24/h2-13,15-18,20,26,31-32H,14,19,21-22H2,1H3.

What are the key properties of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 637.71 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 4680543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).