4-fluoro-6-methoxybenzene-1,3-disulfonyl dichloride

• ChemBase ID: 264056
• Molecular Formular: C7H5Cl2FO5S2
• Molecular Mass: 323.1460032
• Monoisotopic Mass: 321.89394884
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)c(cc1OC)F)Cl
• Canonical SMILES: COc1cc(F)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl2FO5S2/c1-15-5-2-4(10)6(16(8,11)12)3-7(5)17(9,13)14/h2-3H,1H3
• InChIKey: CBPQXIPWDIBYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-6-methoxybenzene-1,3-disulfonyl dichloride
• IUPAC Traditional name: 4-fluoro-6-methoxybenzene-1,3-disulfonyl dichloride
• Synonyms: 4-fluoro-6-methoxybenzene-1,3-disulfonyl dichloride

Database IDs

• MDL Number: MFCD13196239
• PubChem SID: 164319966
• PubChem CID: 45792483

CALCULATED PROPERTIES

• Acid pKa: 18.651718
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8508825
• LogD (pH = 7.4): 1.8508825
• Log P: 1.8508825
• Molar Refractivity: 61.126 cm^3
• Polarizability: 25.117249 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.6

Product Information

• Purity: 95%