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

C6H8ClNO5S — CID 21074441

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)CCCl
InChIInChI=1S/C6H8ClNO5S/c7-3-4-14(11,12)13-8-5(9)1-2-6(8)10/h1-4H2
InChIKeyLQYPGZSMMOUINT-UHFFFAOYSA-N
MW241.65 g/mol
LogP-0.36
Rot. Bonds4

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

(2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate (PubChem CID 21074441) has the molecular formula C6H8ClNO5S and a molecular weight of 241.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate
PubChem CID21074441
Molecular FormulaC6H8ClNO5S
Molecular Weight241.65 g/mol
Exact Mass240.98
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)CCCl
InChIInChI=1S/C6H8ClNO5S/c7-3-4-14(11,12)13-8-5(9)1-2-6(8)10/h1-4H2
InChIKeyLQYPGZSMMOUINT-UHFFFAOYSA-N
XLogP-0.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 5-0.36
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate (CID 21074441) is (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate is O=C1CCC(=O)N1OS(=O)(=O)CCCl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate?
The InChIKey is LQYPGZSMMOUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO5S/c7-3-4-14(11,12)13-8-5(9)1-2-6(8)10/h1-4H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate?
(2,5-dioxopyrrolidin-1-yl) 2-chloroethanesulfonate has a molecular weight of 241.65 g/mol, XLogP of -0.36, 4 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) 2-chloroethanesulfonate is sourced from PubChem (CID 21074441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).