4-chloronaphthalene-1-sulfonyl chloride

• ChemBase ID: 236897
• Molecular Formular: C10H6Cl2O2S
• Molecular Mass: 261.12444
• Monoisotopic Mass: 259.94655579
• SMILES: S(=O)(=O)(c1c2c(c(cc1)Cl)cccc2)Cl
• Canonical SMILES: Clc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H6Cl2O2S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H
• InChIKey: IWWVSFPGXLWBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloronaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloronaphthalene-1-sulfonyl chloride
• Synonyms: 4-chloronaphthalene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD01365822
• PubChem SID: 164292807
• PubChem CID: 253804

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: 25.748875 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.057

Product Information

• Purity: 95%