1-chloromethanesulfonylnaphthalene

• ChemBase ID: 180130
• Molecular Formular: C11H9ClO2S
• Molecular Mass: 240.70596
• Monoisotopic Mass: 240.00117821
• SMILES: S(=O)(=O)(c1c2c(ccc1)cccc2)CCl
• Canonical SMILES: ClCS(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C11H9ClO2S/c12-8-15(13,14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2
• InChIKey: XHMLYFRREKIYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloromethanesulfonylnaphthalene
• IUPAC Traditional name: 1-chloromethanesulfonylnaphthalene
• Synonyms: 1-[(chloromethyl)sulfonyl]-Naphthalene; 1-(chloromethylsulfonyl)Naphthalene

Database IDs

• CAS Number: 87491-79-0
• PubChem SID: 164236040
• PubChem CID: 11736608

CALCULATED PROPERTIES

• Acid pKa: 18.951477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5764012
• LogD (pH = 7.4): 2.5764012
• Log P: 2.5764012
• Molar Refractivity: 60.6024 cm^3
• Polarizability: 25.6307 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%