2,4-dichloro-6-formylphenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 84092
• Molecular Formular: C14H10Cl2O4S
• Molecular Mass: 345.1978
• Monoisotopic Mass: 343.96768516
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1c(cc(cc1Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OS(=O)(=O)c1ccc(cc1)C)Cl
• InChI: InChI=1S/C14H10Cl2O4S/c1-9-2-4-12(5-3-9)21(18,19)20-14-10(8-17)6-11(15)7-13(14)16/h2-8H,1H3
• InChIKey: NOGFZFMBPXBJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-formylphenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,4-dichloro-6-formylphenyl 4-methylbenzenesulfonate
• Synonyms: 2,4-dichloro-6-formylphenyl 4-methylbenzenesulphonate

Database IDs

• MDL Number: MFCD01935656
• PubChem SID: 162071208
• PubChem CID: 2781435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.624085
• LogD (pH = 7.4): 4.624085
• Log P: 4.624085
• Molar Refractivity: 82.1752 cm^3
• Polarizability: 32.256798 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true