1-(2-chloroethanesulfonyl)-3-methoxybenzene

• ChemBase ID: 268205
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1cc(OC)ccc1)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1cccc(c1)OC
• InChI: InChI=1S/C9H11ClO3S/c1-13-8-3-2-4-9(7-8)14(11,12)6-5-10/h2-4,7H,5-6H2,1H3
• InChIKey: POGBMFRSIQMQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethanesulfonyl)-3-methoxybenzene
• IUPAC Traditional name: 1-(2-chloroethanesulfonyl)-3-methoxybenzene
• Synonyms: 1-[(2-chloroethane)sulfonyl]-3-methoxybenzene

Database IDs

• MDL Number: MFCD11164809
• PubChem SID: 164324115
• PubChem CID: 18401176

CALCULATED PROPERTIES

• Acid pKa: 18.883863
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4725622
• LogD (pH = 7.4): 1.4725622
• Log P: 1.4725622
• Molar Refractivity: 55.3715 cm^3
• Polarizability: 22.550655 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%