1-methanesulfonyl-3-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 271503
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: S(=O)(=O)(c1cc(OCC#C)ccc1)C
• Canonical SMILES: C#CCOc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C10H10O3S/c1-3-7-13-9-5-4-6-10(8-9)14(2,11)12/h1,4-6,8H,7H2,2H3
• InChIKey: PYYKVKKNLNGFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-3-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1-methanesulfonyl-3-(prop-2-yn-1-yloxy)benzene
• Synonyms: 1-methanesulfonyl-3-(prop-2-yn-1-yloxy)benzene

Database IDs

• MDL Number: MFCD14631686
• PubChem SID: 164327413
• PubChem CID: 50989319

CALCULATED PROPERTIES

• Acid pKa: 19.677803
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88396615
• LogD (pH = 7.4): 0.88396615
• Log P: 0.88396615
• Molar Refractivity: 54.105 cm^3
• Polarizability: 21.424149 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.446

Product Information

• Purity: 95%