(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate

C12H15NO4S — CID 90028129

IUPAC(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(=O)N2)c(C)c1
InChIInChI=1S/C12H15NO4S/c1-8-3-4-10(9(2)7-8)18(15,16)17-12-6-5-11(14)13-12/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyOJCYRYVXJLQZAE-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.24
Rot. Bonds3

About (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate

(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate (PubChem CID 90028129) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate
PubChem CID90028129
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(=O)N2)c(C)c1
InChIInChI=1S/C12H15NO4S/c1-8-3-4-10(9(2)7-8)18(15,16)17-12-6-5-11(14)13-12/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyOJCYRYVXJLQZAE-UHFFFAOYSA-N
XLogP1.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate?
The IUPAC name of (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate (CID 90028129) is (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate?
The canonical SMILES for (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(=O)N2)c(C)c1.
What is the InChIKey of (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate?
The InChIKey is OJCYRYVXJLQZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-3-4-10(9(2)7-8)18(15,16)17-12-6-5-11(14)13-12/h3-4,7,12H,5-6H2,1-2H3,(H,13,14).
What are the key properties of (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate?
(5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate has a molecular weight of 269.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxopyrrolidin-2-yl) 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 90028129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).