6,8-dichloro-2H-chromene-3-sulfonyl chloride

• ChemBase ID: 281908
• Molecular Formular: C9H5Cl3O3S
• Molecular Mass: 299.5582
• Monoisotopic Mass: 297.90249806
• SMILES: S(=O)(=O)(C1=Cc2c(OC1)c(cc(c2)Cl)Cl)Cl
• Canonical SMILES: Clc1cc2C=C(COc2c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl3O3S/c10-6-1-5-2-7(16(12,13)14)4-15-9(5)8(11)3-6/h1-3H,4H2
• InChIKey: MTAMNNFJKLWLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-2H-chromene-3-sulfonyl chloride
• IUPAC Traditional name: 6,8-dichloro-2H-chromene-3-sulfonyl chloride
• Synonyms: 6,8-dichloro-2H-chromene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040196
• PubChem SID: 180667439
• PubChem CID: 47003561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9638283
• LogD (pH = 7.4): 2.9638283
• Log P: 2.9638283
• Molar Refractivity: 65.1096 cm^3
• Polarizability: 25.67654 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%