4-(chloromethyl)-1-methanesulfonyl-2-methoxybenzene

• ChemBase ID: 273230
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1c(cc(cc1)CCl)OC)C
• Canonical SMILES: COc1cc(CCl)ccc1S(=O)(=O)C
• InChI: InChI=1S/C9H11ClO3S/c1-13-8-5-7(6-10)3-4-9(8)14(2,11)12/h3-5H,6H2,1-2H3
• InChIKey: SIXAKSBTOCXCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-methanesulfonyl-2-methoxybenzene
• IUPAC Traditional name: 4-(chloromethyl)-1-methanesulfonyl-2-methoxybenzene
• Synonyms: 4-(chloromethyl)-1-methanesulfonyl-2-methoxybenzene

Database IDs

• MDL Number: MFCD18483296
• PubChem SID: 164329140
• PubChem CID: 52908279

CALCULATED PROPERTIES

• Acid pKa: 19.599255
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2431252
• LogD (pH = 7.4): 1.2431252
• Log P: 1.2431252
• Molar Refractivity: 56.3917 cm^3
• Polarizability: 22.549618 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%