6-chloro-5,7-dimethyl-2H-chromene-3-sulfonyl chloride

• ChemBase ID: 281918
• Molecular Formular: C11H10Cl2O3S
• Molecular Mass: 293.1663
• Monoisotopic Mass: 291.97277054
• SMILES: S(=O)(=O)(C1=Cc2c(c(c(cc2OC1)C)Cl)C)Cl
• Canonical SMILES: Cc1cc2OCC(=Cc2c(c1Cl)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H10Cl2O3S/c1-6-3-10-9(7(2)11(6)12)4-8(5-16-10)17(13,14)15/h3-4H,5H2,1-2H3
• InChIKey: KXFQZPAZSIZMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5,7-dimethyl-2H-chromene-3-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-5,7-dimethyl-2H-chromene-3-sulfonyl chloride
• Synonyms: 6-chloro-5,7-dimethyl-2H-chromene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040206
• PubChem SID: 180667449
• PubChem CID: 47003571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3866265
• LogD (pH = 7.4): 3.3866265
• Log P: 3.3866265
• Molar Refractivity: 70.3872 cm^3
• Polarizability: 27.189684 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.756

Product Information

• Purity: 95%