methyl 2-{4-[4-(methanesulfonyloxy)but-1-yn-1-yl]phenyl}-2-(2H3)methyl(2H3)propanoate

• ChemBase ID: 172847
• Molecular Formular: C16H20O5S
• Molecular Mass: 324.392
• Monoisotopic Mass: 324.10314474
• SMILES: c1c(ccc(c1)C(C(=O)OC)(C)C)C#CCCOS(=O)(=O)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C#CCCOS(=O)(=O)C)(C)C
• InChI: InChI=1S/C16H20O5S/c1-16(2,15(17)20-3)14-10-8-13(9-11-14)7-5-6-12-21-22(4,18)19/h8-11H,6,12H2,1-4H3
• InChIKey: FJJVTPFUPQUZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[4-(methanesulfonyloxy)but-1-yn-1-yl]phenyl}-2-(^2H₃)methyl(^2H₃)propanoate
• IUPAC Traditional name: methyl 2-{4-[4-(methanesulfonyloxy)but-1-yn-1-yl]phenyl}-2-(^2H₃)methyl(^2H₃)propanoate
• Synonyms: α,α-Dimethyl-4-[4-[(methylsulfonyl)oxy]-1-butyn-1-yl]benzeneacetic Acid-d6 Methyl Ester; 4-[4-(Methanesulfonyloxy)-1-butynyl]-α,α-di(methyl-d3)benzeneacetic Acid, Methyl Ester

Database IDs

• CAS Number: 1020719-58-7
• PubChem SID: 164228757
• PubChem CID: 45039710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7872083
• LogD (pH = 7.4): 2.7872083
• Log P: 2.7872083
• Molar Refractivity: 81.1655 cm^3
• Polarizability: 33.297607 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ether
• Apperance: Pale Yellow Oil