6-bromo-2H-chromene-3-sulfonyl chloride

• ChemBase ID: 281912
• Molecular Formular: C9H6BrClO3S
• Molecular Mass: 309.56414
• Monoisotopic Mass: 307.89095473
• SMILES: S(=O)(=O)(C1=Cc2c(OC1)ccc(c2)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)C=C(CO2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6BrClO3S/c10-7-1-2-9-6(3-7)4-8(5-14-9)15(11,12)13/h1-4H,5H2
• InChIKey: CPNDFGDTQITCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H-chromene-3-sulfonyl chloride
• IUPAC Traditional name: 6-bromo-2H-chromene-3-sulfonyl chloride
• Synonyms: 6-bromo-2H-chromene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040200
• PubChem SID: 180667443
• PubChem CID: 47003565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5244915
• LogD (pH = 7.4): 2.5244915
• Log P: 2.5244915
• Molar Refractivity: 63.1228 cm^3
• Polarizability: 24.72482 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%