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

• ChemBase ID: 75403
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: O(c1ccc(cc1)S(=O)(=O)Cl)c1ccccc1C
• Canonical SMILES: Cc1ccccc1Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO3S/c1-10-4-2-3-5-13(10)17-11-6-8-12(9-7-11)18(14,15)16/h2-9H,1H3
• InChIKey: IJPKGMOVNZHZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-methylphenoxy)benzenesulfonyl chloride
• Synonyms: 4-(2-Methylphenoxy)benzenesulphonyl chloride; 4-(2-methylphenoxy)benzenesulfonyl chloride

Database IDs

• CAS Number: 610277-83-3
• MDL Number: MFCD01631900
• PubChem SID: 162040321
• PubChem CID: 2794712

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: 28.452978 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%