pent-4-yn-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 176357
• Molecular Formular: C12H14O3S
• Molecular Mass: 238.30276
• Monoisotopic Mass: 238.06636531
• SMILES: C#CCCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: C#CCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H14O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3
• InChIKey: HUDMRXOBWIYVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-yn-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: pent-4-yn-1-yl 4-methylbenzenesulfonate
• Synonyms: 4-Pentyn-1-ol 4-Methylbenzenesulfonate; 4-Pentyn-1-ol Tosylate; 5-(Tosyloxy)-1-pentyne; 5-(p-Toluenesulfonyloxy)pent-1-yne; Pent-4-ynyl p-Tosylate; 4-Pentynyl p-Tosylate, 90%

Database IDs

• CAS Number: 77758-50-0
• PubChem SID: 164232267
• PubChem CID: 10966564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0068476
• LogD (pH = 7.4): 3.0068476
• Log P: 3.0068476
• Molar Refractivity: 63.1402 cm^3
• Polarizability: 25.031973 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane

Safety Information

• Storage Condition: -20°C Freezer