1-ethynyl-4-methanesulfonylbenzene

• ChemBase ID: 287954
• Molecular Formular: C9H8O2S
• Molecular Mass: 180.22362
• Monoisotopic Mass: 180.0245005
• SMILES: O=S(=O)(c1ccc(C#C)cc1)C
• Canonical SMILES: C#Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H8O2S/c1-3-8-4-6-9(7-5-8)12(2,10)11/h1,4-7H,2H3
• InChIKey: LFIDRFMWWROMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-ethynyl-4-methanesulfonylbenzene
• Synonyms: 1-Ethynyl-4-(methylsulphonyl)-benzene

Database IDs

• CAS Number: 340771-31-5
• PubChem SID: 180673485
• PubChem CID: 22042612

CALCULATED PROPERTIES

• Acid pKa: 19.713608
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9643896
• LogD (pH = 7.4): 0.9643896
• Log P: 0.9643896
• Molar Refractivity: 45.2339 cm^3
• Polarizability: 18.881105 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%