2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C22H25NO7S — CID 174340432

IUPAC2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOc2ccc(C3CCC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C22H25NO7S/c1-16-2-8-19(9-3-16)31(26,27)30-15-13-28-12-14-29-18-6-4-17(5-7-18)20-10-11-21(24)23-22(20)25/h2-9,20H,10-15H2,1H3,(H,23,24,25)
InChIKeyYMZUSJGUHILFSK-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.32
Rot. Bonds10

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

2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 174340432) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID174340432
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOc2ccc(C3CCC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C22H25NO7S/c1-16-2-8-19(9-3-16)31(26,27)30-15-13-28-12-14-29-18-6-4-17(5-7-18)20-10-11-21(24)23-22(20)25/h2-9,20H,10-15H2,1H3,(H,23,24,25)
InChIKeyYMZUSJGUHILFSK-UHFFFAOYSA-N
XLogP2.32
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 174340432) is 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOc2ccc(C3CCC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is YMZUSJGUHILFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-16-2-8-19(9-3-16)31(26,27)30-15-13-28-12-14-29-18-6-4-17(5-7-18)20-10-11-21(24)23-22(20)25/h2-9,20H,10-15H2,1H3,(H,23,24,25).
What are the key properties of 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 447.51 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174340432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).