2-bromo-4,5-dimethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 249549
• Molecular Formular: C8H8BrClO4S
• Molecular Mass: 315.56872
• Monoisotopic Mass: 313.90151942
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)OC)OC)Cl
• Canonical SMILES: COc1cc(c(cc1OC)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO4S/c1-13-6-3-5(9)8(15(10,11)12)4-7(6)14-2/h3-4H,1-2H3
• InChIKey: UGBLMSQDINTCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dimethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4,5-dimethoxybenzenesulfonyl chloride
• Synonyms: 2-bromo-4,5-dimethoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 51072-64-1
• MDL Number: MFCD06655898
• PubChem SID: 164305459
• PubChem CID: 4962475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.372959
• LogD (pH = 7.4): 2.372959
• Log P: 2.372959
• Molar Refractivity: 60.8014 cm^3
• Polarizability: 24.54696 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%