2-(4-methylphenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 76253
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: S(=O)(=O)(c1ccccc1Oc1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)Oc1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO3S/c1-10-6-8-11(9-7-10)17-12-4-2-3-5-13(12)18(14,15)16/h2-9H,1H3
• InChIKey: QPHZJYGOAUUJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-methylphenoxy)benzenesulfonyl chloride
• Synonyms: [2-(4-methylphenoxy)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD03840031
• PubChem SID: 162041160
• PubChem CID: 5187143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9332573
• LogD (pH = 7.4): 3.9332573
• Log P: 3.9332573
• Molar Refractivity: 71.5342 cm^3
• Polarizability: 28.455212 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true