3-(4-methylphenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 76139
• Molecular Formular: C13H11ClO2S
• Molecular Mass: 266.74324
• Monoisotopic Mass: 266.01682827
• SMILES: S(=O)(=O)(c1cc(ccc1)c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO2S/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)17(14,15)16/h2-9H,1H3
• InChIKey: JGYKVRFGHDJJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(4-methylphenyl)benzenesulfonyl chloride
• Synonyms: 3-(Chlorosulphonyl)-4'-methylbiphenyl; 4-[3-(Chlorosulphonyl)phenyl]toluene; 4'-Methyl-[1,1'-biphenyl]-3-sulphonyl chloride

Database IDs

• CAS Number: 885950-93-6
• MDL Number: MFCD01631886
• PubChem SID: 162041054
• PubChem CID: 4524173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0801954
• LogD (pH = 7.4): 4.0801954
• Log P: 4.0801954
• Molar Refractivity: 70.4296 cm^3
• Polarizability: 29.044657 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold