4-formyl-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate

• ChemBase ID: 229052
• Molecular Formular: C16H16O5S
• Molecular Mass: 320.36024
• Monoisotopic Mass: 320.07184461
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C16H16O5S/c1-11-4-5-12(2)16(8-11)22(18,19)21-14-7-6-13(10-17)9-15(14)20-3/h4-10H,1-3H3
• InChIKey: UPAREUQKLUMKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 2,5-dimethylbenzenesulfonate
• Synonyms: 2,5-Dimethyl-benzenesulfonic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD03657973
• PubChem SID: 164284962
• PubChem CID: 2339255

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7717454
• LogD (pH = 7.4): 3.7717454
• Log P: 3.7717454
• Molar Refractivity: 84.07 cm^3
• Polarizability: 32.688496 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%