2-bromo-5-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 285749
• Molecular Formular: C7H6BrClO3S
• Molecular Mass: 285.54274
• Monoisotopic Mass: 283.89095473
• SMILES: S(=O)(=O)(c1cc(ccc1Br)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H6BrClO3S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,1H3
• InChIKey: SLYMSNAGJFGCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-5-methoxybenzenesulfonyl chloride
• Synonyms: 2-bromo-5-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09880303
• PubChem SID: 180671280
• PubChem CID: 18754992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.53063
• LogD (pH = 7.4): 2.53063
• Log P: 2.53063
• Molar Refractivity: 54.3382 cm^3
• Polarizability: 21.980955 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%