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

• ChemBase ID: 281903
• Molecular Formular: C9H6ClFO3S
• Molecular Mass: 248.6585432
• Monoisotopic Mass: 247.97102095
• SMILES: S(=O)(=O)(C1=Cc2c(OC1)ccc(c2)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)C=C(CO2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClFO3S/c10-15(12,13)8-4-6-3-7(11)1-2-9(6)14-5-8/h1-4H,5H2
• InChIKey: JCLOOGHACKCHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040191
• PubChem SID: 180667434
• PubChem CID: 47003556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.898441
• LogD (pH = 7.4): 1.898441
• Log P: 1.898441
• Molar Refractivity: 55.7164 cm^3
• Polarizability: 21.542147 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%