6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonyl chloride

• ChemBase ID: 266191
• Molecular Formular: C11H9ClF2O3S
• Molecular Mass: 294.7021664
• Monoisotopic Mass: 293.99289927
• SMILES: S(=O)(=O)(C1=Cc2c(cc(OC(F)F)cc2)CC1)Cl
• Canonical SMILES: FC(Oc1ccc2c(c1)CCC(=C2)S(=O)(=O)Cl)F
• InChI: InChI=1S/C11H9ClF2O3S/c12-18(15,16)10-4-2-7-5-9(17-11(13)14)3-1-8(7)6-10/h1,3,5-6,11H,2,4H2
• InChIKey: JVXQPJMLOWBCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonyl chloride
• IUPAC Traditional name: 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonyl chloride
• Synonyms: 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD15209610
• PubChem SID: 164322101
• PubChem CID: 47002618

CALCULATED PROPERTIES

• Polarizability: 24.974783 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.374309
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.97031
• LogD (pH = 7.4): 1.3271754
• Log P: 3.3384793
• Molar Refractivity: 65.3885 cm^3

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%