[3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate

C17H21NO5S — CID 14570052

IUPAC[3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
SMILESCC(C)CCC1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C17H21NO5S/c1-13(2)8-9-15-12-16(19)18(17(15)20)23-24(21,22)11-10-14-6-4-3-5-7-14/h3-7,10-11,13,15H,8-9,12H2,1-2H3/b11-10+
InChIKeyHSPUAQAOORPYBQ-ZHACJKMWSA-N
MW351.42 g/mol
LogP2.73
Rot. Bonds7

About [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate

[3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate (PubChem CID 14570052) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name[3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
PubChem CID14570052
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name[3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
SMILESCC(C)CCC1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C17H21NO5S/c1-13(2)8-9-15-12-16(19)18(17(15)20)23-24(21,22)11-10-14-6-4-3-5-7-14/h3-7,10-11,13,15H,8-9,12H2,1-2H3/b11-10+
InChIKeyHSPUAQAOORPYBQ-ZHACJKMWSA-N
XLogP2.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
The IUPAC name of [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate (CID 14570052) is [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate.
What is the SMILES notation for [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
The canonical SMILES for [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate is CC(C)CCC1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O.
What is the InChIKey of [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
The InChIKey is HSPUAQAOORPYBQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-13(2)8-9-15-12-16(19)18(17(15)20)23-24(21,22)11-10-14-6-4-3-5-7-14/h3-7,10-11,13,15H,8-9,12H2,1-2H3/b11-10+.
What are the key properties of [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
[3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate has a molecular weight of 351.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate is sourced from PubChem (CID 14570052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).