2-bromo-5-chloro-4-methoxy-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 236127
• Molecular Formular: C7H4BrCl2NO5S
• Molecular Mass: 364.98536
• Monoisotopic Mass: 362.83706059
• SMILES: c1(S(=O)(=O)Cl)c(c([N+](=O)[O-])c(c(c1)Cl)OC)Br
• Canonical SMILES: COc1c(Cl)cc(c(c1[N+](=O)[O-])Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrCl2NO5S/c1-16-7-3(9)2-4(17(10,14)15)5(8)6(7)11(12)13/h2H,1H3
• InChIKey: LJAQYVVYZNLRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-4-methoxy-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-5-chloro-4-methoxy-3-nitrobenzenesulfonyl chloride
• Synonyms: 2-bromo-5-chloro-4-methoxy-3-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22369808
• PubChem SID: 164292037
• PubChem CID: 71755645

CALCULATED PROPERTIES

• Acid pKa: 19.579433
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.074659
• LogD (pH = 7.4): 3.074659
• Log P: 3.074659
• Molar Refractivity: 66.4677 cm^3
• Polarizability: 26.166687 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%