4-methoxy-6-methylbenzene-1,3-disulfonyl dichloride

• ChemBase ID: 260405
• Molecular Formular: C8H8Cl2O5S2
• Molecular Mass: 319.18212
• Monoisotopic Mass: 317.91902072
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)c(cc1OC)C)Cl
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8Cl2O5S2/c1-5-3-6(15-2)8(17(10,13)14)4-7(5)16(9,11)12/h3-4H,1-2H3
• InChIKey: HAIWONYCNOLEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methylbenzene-1,3-disulfonyl dichloride
• IUPAC Traditional name: 4-methoxy-6-methylbenzene-1,3-disulfonyl dichloride
• Synonyms: 4-methoxy-6-methylbenzene-1,3-disulfonyl dichloride

Database IDs

• MDL Number: MFCD12197197
• PubChem SID: 164316315
• PubChem CID: 45791575

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.221602
• LogD (pH = 7.4): 2.221602
• Log P: 2.221602
• Molar Refractivity: 65.9508 cm^3
• Polarizability: 26.9834 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.384

Product Information

• Purity: 95%