1-(ethanesulfonyl)-2-methoxybenzene

• ChemBase ID: 284814
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: S(=O)(=O)(c1c(OC)cccc1)CC
• Canonical SMILES: COc1ccccc1S(=O)(=O)CC
• InChI: InChI=1S/C9H12O3S/c1-3-13(10,11)9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3
• InChIKey: IVIDNFDGCXYYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-2-methoxybenzene
• IUPAC Traditional name: 1-(ethanesulfonyl)-2-methoxybenzene
• Synonyms: 1-(ethanesulfonyl)-2-methoxybenzene

Database IDs

• MDL Number: MFCD20502245
• PubChem SID: 180670345
• PubChem CID: 12920561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1648803
• LogD (pH = 7.4): 1.1648803
• Log P: 1.1648803
• Molar Refractivity: 51.1904 cm^3
• Polarizability: 20.681185 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%