but-3-yn-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 143492
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC(C)C#C
• Canonical SMILES: CC(OS(=O)(=O)c1ccc(cc1)C)C#C
• InChI: 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
• InChIKey: XWRDBUBKBUYLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: but-3-yn-2-yl 4-methylbenzenesulfonate
• Synonyms: 1-Butyn-3-yl tosylate; 3-Butyn-2-ol 4-methylbenzene sulfonate; Toluene-4-sulfonic acid 1-methyl-2-propynyl ester; (RS)-1-Methyl-2-propynyl p-toluenesulfonate

Database IDs

• CAS Number: 56079-46-0
• MDL Number: MFCD00060095
• Beilstein Number: 2650656
• PubChem SID: 162237711
• PubChem CID: 561098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6901927
• LogD (pH = 7.4): 2.6901927
• Log P: 2.6901927
• Molar Refractivity: 58.203 cm^3
• Polarizability: 23.195126 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C11H12O3S

DETAILS

Sigma Aldrich - 728578

Packaging
1, 5 g in glass bottle