4-bromonaphthalene-1-sulfonyl chloride

• ChemBase ID: 798191
• Molecular Formular: C10H6BrClO2S
• Molecular Mass: 305.57544
• Monoisotopic Mass: 303.89604011
• SMILES: c1cc2c(cc1)c(ccc2S(=O)(=O)Cl)Br
• Canonical SMILES: Brc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H6BrClO2S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H
• InChIKey: MNBFYZPSEJKTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromonaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromonaphthalene-1-sulfonyl chloride
• Synonyms: 4-bromo-1-Naphthalenesulfonyl chloride

Database IDs

• CAS Number: 63279-36-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6777782
• LogD (pH = 7.4): 3.6777782
• Log P: 3.6777782
• Molar Refractivity: 64.3252 cm^3
• Polarizability: 26.658882 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%