4-methylnaphthalene-1-sulfonyl chloride

• ChemBase ID: 86895
• Molecular Formular: C11H9ClO2S
• Molecular Mass: 240.70596
• Monoisotopic Mass: 240.00117821
• SMILES: S(=O)(=O)(c1ccc(c2ccccc12)C)Cl
• Canonical SMILES: Cc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H9ClO2S/c1-8-6-7-11(15(12,13)14)10-5-3-2-4-9(8)10/h2-7H,1H3
• InChIKey: WLEBLSWMOQCGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylnaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methylnaphthalene-1-sulfonyl chloride
• Synonyms: 1-(Chlorosulphonyl)-4-methylnaphthalene; 4-Methylnaphthalene-1-sulphonyl chloride; 4-Methylnaphthalene-1-sulfonyl chloride; 4-methyl-1-naphthalenesulfonyl chloride

Database IDs

• CAS Number: 10447-11-7
• MDL Number: MFCD02677693
• PubChem SID: 162074011
• PubChem CID: 2800760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.422447
• LogD (pH = 7.4): 3.422447
• Log P: 3.422447
• Molar Refractivity: 61.7436 cm^3
• Polarizability: 25.609001 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-82°C

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95+%; 97%