(3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate

C14H17NO5S — CID 14570044

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-10(2)21(18,19)20-15-13(16)9-12(14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyMTCXUHCICSJXHK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.27
Rot. Bonds5

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate (PubChem CID 14570044) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate
PubChem CID14570044
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C14H17NO5S/c1-10(2)21(18,19)20-15-13(16)9-12(14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyMTCXUHCICSJXHK-UHFFFAOYSA-N
XLogP1.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.27
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-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate (CID 14570044) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate is CC(C)S(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate?
The InChIKey is MTCXUHCICSJXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(2)21(18,19)20-15-13(16)9-12(14(15)17)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate has a molecular weight of 311.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate is sourced from PubChem (CID 14570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).