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

• ChemBase ID: 281919
• Molecular Formular: C9H5BrCl2O3S
• Molecular Mass: 344.0092
• Monoisotopic Mass: 341.85198238
• SMILES: S(=O)(=O)(C1=Cc2c(OC1)c(cc(c2)Cl)Br)Cl
• Canonical SMILES: Clc1cc2C=C(COc2c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5BrCl2O3S/c10-8-3-6(11)1-5-2-7(16(12,13)14)4-15-9(5)8/h1-3H,4H2
• InChIKey: KPRCRUNLZSHYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-chloro-2H-chromene-3-sulfonyl chloride
• IUPAC Traditional name: 8-bromo-6-chloro-2H-chromene-3-sulfonyl chloride
• Synonyms: 8-bromo-6-chloro-2H-chromene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040207
• PubChem SID: 180667450
• PubChem CID: 47003572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1285362
• LogD (pH = 7.4): 3.1285362
• Log P: 3.1285362
• Molar Refractivity: 67.9276 cm^3
• Polarizability: 26.715693 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%