4-formylphenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate

• ChemBase ID: 81056
• Molecular Formular: C18H20O4S
• Molecular Mass: 332.414
• Monoisotopic Mass: 332.10823012
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C18H20O4S/c1-11-12(2)14(4)18(15(5)13(11)3)23(20,21)22-17-8-6-16(10-19)7-9-17/h6-10H,1-5H3
• InChIKey: YTRAQPYPKZLLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate
• IUPAC Traditional name: 4-formylphenyl 2,3,4,5,6-pentamethylbenzenesulfonate
• Synonyms: 4-formylphenyl 2,3,4,5,6-pentamethylbenzenesulphonate

Database IDs

• MDL Number: MFCD00052229
• PubChem SID: 162068175
• PubChem CID: 2776896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.469681
• LogD (pH = 7.4): 5.469681
• Log P: 5.469681
• Molar Refractivity: 92.7304 cm^3
• Polarizability: 35.43871 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false