(2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate

C6H8ClNO5S — CID 21225827

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate
SMILESCC(Cl)S(=O)(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C6H8ClNO5S/c1-4(7)14(11,12)13-8-5(9)2-3-6(8)10/h4H,2-3H2,1H3
InChIKeyAVRPNOUDDZAGHS-UHFFFAOYSA-N
MW241.65 g/mol
LogP-0.02
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate

(2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate (PubChem CID 21225827) has the molecular formula C6H8ClNO5S and a molecular weight of 241.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate
PubChem CID21225827
Molecular FormulaC6H8ClNO5S
Molecular Weight241.65 g/mol
Exact Mass240.98
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate
SMILESCC(Cl)S(=O)(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C6H8ClNO5S/c1-4(7)14(11,12)13-8-5(9)2-3-6(8)10/h4H,2-3H2,1H3
InChIKeyAVRPNOUDDZAGHS-UHFFFAOYSA-N
XLogP-0.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate (CID 21225827) is (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate is CC(Cl)S(=O)(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate?
The InChIKey is AVRPNOUDDZAGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO5S/c1-4(7)14(11,12)13-8-5(9)2-3-6(8)10/h4H,2-3H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate?
(2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate has a molecular weight of 241.65 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-chloroethanesulfonate is sourced from PubChem (CID 21225827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).