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

• ChemBase ID: 281915
• Molecular Formular: C9H5Cl2FO3S
• Molecular Mass: 283.1036032
• Monoisotopic Mass: 281.9320486
• SMILES: S(=O)(=O)(C1=Cc2c(OC1)c(cc(c2)F)Cl)Cl
• Canonical SMILES: Fc1cc2C=C(COc2c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl2FO3S/c10-8-3-6(12)1-5-2-7(16(11,13)14)4-15-9(5)8/h1-3H,4H2
• InChIKey: KBTCXSNMKJPBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040203
• PubChem SID: 180667446
• PubChem CID: 47003568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5024855
• LogD (pH = 7.4): 2.5024855
• Log P: 2.5024855
• Molar Refractivity: 60.5212 cm^3
• Polarizability: 23.538027 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%