(1-acetylpyrrolidin-2-yl) benzenesulfonate

C12H15NO4S — CID 172754994

IUPAC(1-acetylpyrrolidin-2-yl) benzenesulfonate
SMILESCC(=O)N1CCCC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-10(14)13-9-5-8-12(13)17-18(15,16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKeyKWYXTFLYGRFEKJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.36
Rot. Bonds3

About (1-acetylpyrrolidin-2-yl) benzenesulfonate

(1-acetylpyrrolidin-2-yl) benzenesulfonate (PubChem CID 172754994) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (1-acetylpyrrolidin-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(1-acetylpyrrolidin-2-yl) benzenesulfonate
PubChem CID172754994
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(1-acetylpyrrolidin-2-yl) benzenesulfonate
SMILESCC(=O)N1CCCC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-10(14)13-9-5-8-12(13)17-18(15,16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3
InChIKeyKWYXTFLYGRFEKJ-UHFFFAOYSA-N
XLogP1.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
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 (1-acetylpyrrolidin-2-yl) benzenesulfonate?
The IUPAC name of (1-acetylpyrrolidin-2-yl) benzenesulfonate (CID 172754994) is (1-acetylpyrrolidin-2-yl) benzenesulfonate.
What is the SMILES notation for (1-acetylpyrrolidin-2-yl) benzenesulfonate?
The canonical SMILES for (1-acetylpyrrolidin-2-yl) benzenesulfonate is CC(=O)N1CCCC1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (1-acetylpyrrolidin-2-yl) benzenesulfonate?
The InChIKey is KWYXTFLYGRFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-10(14)13-9-5-8-12(13)17-18(15,16)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3.
What are the key properties of (1-acetylpyrrolidin-2-yl) benzenesulfonate?
(1-acetylpyrrolidin-2-yl) benzenesulfonate has a molecular weight of 269.32 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpyrrolidin-2-yl) benzenesulfonate is sourced from PubChem (CID 172754994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).