(2,4,5-trimethoxyphenyl)methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 233152
• Molecular Formular: C17H20O6S
• Molecular Mass: 352.4021
• Monoisotopic Mass: 352.09805936
• SMILES: S(=O)(=O)(OCc1c(cc(c(c1)OC)OC)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(OC)c(cc1COS(=O)(=O)c1ccc(cc1)C)OC
• InChI: InChI=1S/C17H20O6S/c1-12-5-7-14(8-6-12)24(18,19)23-11-13-9-16(21-3)17(22-4)10-15(13)20-2/h5-10H,11H2,1-4H3
• InChIKey: RPKOQDMHKQTMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-trimethoxyphenyl)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2,4,5-trimethoxyphenyl)methyl 4-methylbenzenesulfonate
• Synonyms: 2,4,5-trimethoxybenzyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD06655003
• PubChem SID: 164289062
• PubChem CID: 4637246

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.296994
• LogD (pH = 7.4): 3.296994
• Log P: 3.296994
• Molar Refractivity: 90.2062 cm^3
• Polarizability: 35.9386 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%