but-3-yn-2-yl 4-methylbenzenesulfonate

C11H12O3S — CID 561098

IUPACbut-3-yn-2-yl 4-methylbenzenesulfonate
SMILESC#CC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3
InChIKeyXWRDBUBKBUYLQI-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.72
Rot. Bonds3

About but-3-yn-2-yl 4-methylbenzenesulfonate

but-3-yn-2-yl 4-methylbenzenesulfonate (PubChem CID 561098) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is but-3-yn-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebut-3-yn-2-yl 4-methylbenzenesulfonate
PubChem CID561098
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namebut-3-yn-2-yl 4-methylbenzenesulfonate
SMILESC#CC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3
InChIKeyXWRDBUBKBUYLQI-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-3-yn-2-yl 4-methylbenzenesulfonate 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 but-3-yn-2-yl 4-methylbenzenesulfonate?
The IUPAC name of but-3-yn-2-yl 4-methylbenzenesulfonate (CID 561098) is but-3-yn-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for but-3-yn-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for but-3-yn-2-yl 4-methylbenzenesulfonate is C#CC(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of but-3-yn-2-yl 4-methylbenzenesulfonate?
The InChIKey is XWRDBUBKBUYLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3.
What are the key properties of but-3-yn-2-yl 4-methylbenzenesulfonate?
but-3-yn-2-yl 4-methylbenzenesulfonate has a molecular weight of 224.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 561098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).