5-chloronaphthalene-2-sulfonyl chloride

• ChemBase ID: 91448
• Molecular Formular: C10H6Cl2O2S
• Molecular Mass: 261.12444
• Monoisotopic Mass: 259.94655579
• SMILES: Clc1cccc2c1ccc(c2)S(=O)(=O)Cl
• Canonical SMILES: Clc1cccc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H6Cl2O2S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H
• InChIKey: MICVPVPQQNFKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloronaphthalene-2-sulfonyl chloride
• IUPAC Traditional name: 5-chloronaphthalene-2-sulfonyl chloride
• Synonyms: 5-Chloro-2-(chlorosulphonyl)naphthalene; 5-Chloronaphthalene-2-sulphonyl chloride; 5-Chloronaphthalene-2-sulfonyl Chloride

Database IDs

• CAS Number: 89108-45-2
• MDL Number: MFCD00269950
• PubChem SID: 162078147
• PubChem CID: 2735777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5130703
• LogD (pH = 7.4): 3.5130703
• Log P: 3.5130703
• Molar Refractivity: 61.5072 cm^3
• Polarizability: 25.736172 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO; Ethyl Acetate; warm Chloroform
• Apperance: Off White (yellow-grey) Solid
• Melting Point: 110-112°C; 110-112°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon/Store at -20°C