naphthalen-2-ylmethanesulfonyl chloride

• ChemBase ID: 245591
• Molecular Formular: C11H9ClO2S
• Molecular Mass: 240.70596
• Monoisotopic Mass: 240.00117821
• SMILES: S(=O)(=O)(Cc1cc2c(cc1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H9ClO2S/c12-15(13,14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
• InChIKey: PJHVZZODQMXUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-ylmethanesulfonyl chloride; (naphthalen-2-yl)methanesulfonyl chloride
• IUPAC Traditional name: naphthalen-2-ylmethanesulfonyl chloride
• Synonyms: naphthalen-2-ylmethanesulfonyl chloride; (NAPHTHALEN-3-YL)METHANESULFONYL CHLORIDE

Database IDs

• CAS Number: 161448-78-8
• MDL Number: MFCD10697742
• PubChem SID: 164301501
• PubChem CID: 11817322

CALCULATED PROPERTIES

• Acid pKa: 18.833843
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.671162
• LogD (pH = 7.4): 2.671162
• Log P: 2.671162
• Molar Refractivity: 61.2898 cm^3
• Polarizability: 25.715548 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%; 98%