4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate

C14H17NO5S — CID 139913172

IUPAC4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate
SMILESO=C1CCC(=O)N1CCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO5S/c16-13-8-9-14(17)15(13)10-4-5-11-20-21(18,19)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyPRVOHOREXWDFQD-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.32
Rot. Bonds7

About 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate

4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate (PubChem CID 139913172) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate
PubChem CID139913172
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate
SMILESO=C1CCC(=O)N1CCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO5S/c16-13-8-9-14(17)15(13)10-4-5-11-20-21(18,19)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyPRVOHOREXWDFQD-UHFFFAOYSA-N
XLogP1.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate (CID 139913172) is 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate is O=C1CCC(=O)N1CCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate?
The InChIKey is PRVOHOREXWDFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13-8-9-14(17)15(13)10-4-5-11-20-21(18,19)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate?
4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate has a molecular weight of 311.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)butyl benzenesulfonate is sourced from PubChem (CID 139913172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).