2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C28H32N2O10S2 — CID 153351898

About 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 153351898) has the molecular formula C28H32N2O10S2 and a molecular weight of 620.70 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 153351898
• Molecular Formula: C28H32N2O10S2
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.15
• IUPAC Name: 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOCCSc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C28H32N2O10S2/c1-19-5-7-20(8-6-19)42(35,36)40-16-15-38-12-11-37-13-14-39-17-18-41-23-4-2-3-21-25(23)28(34)30(27(21)33)22-9-10-24(31)29-26(22)32/h2-8,22H,9-18H2,1H3,(H,29,31,32)
• InChIKey: YUXOJSWNIKEKJF-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 154.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 153351898) is 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCSc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is YUXOJSWNIKEKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O10S2/c1-19-5-7-20(8-6-19)42(35,36)40-16-15-38-12-11-37-13-14-39-17-18-41-23-4-2-3-21-25(23)28(34)30(27(21)33)22-9-10-24(31)29-26(22)32/h2-8,22H,9-18H2,1H3,(H,29,31,32).

What are the key properties of 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 620.70 g/mol, XLogP of 1.94, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 153351898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).