2-[4-(N-methyl2,3,5,6-tetramethylbenzenesulfonamido)phenoxy]acetic acid

• ChemBase ID: 228641
• Molecular Formular: C19H23NO5S
• Molecular Mass: 377.45462
• Monoisotopic Mass: 377.12969384
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)N(c1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: CN(S(=O)(=O)c1c(C)c(C)cc(c1C)C)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C19H23NO5S/c1-12-10-13(2)15(4)19(14(12)3)26(23,24)20(5)16-6-8-17(9-7-16)25-11-18(21)22/h6-10H,11H2,1-5H3,(H,21,22)
• InChIKey: XTKLSSNNGSQKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(N-methyl2,3,5,6-tetramethylbenzenesulfonamido)phenoxy]acetic acid
• IUPAC Traditional name: 4-(N-methyl2,3,5,6-tetramethylbenzenesulfonamido)phenoxyacetic acid
• Synonyms: {4-[Methyl-(2,3,5,6-tetramethyl-benzenesulfonyl)-amino]-phenoxy}-acetic acid

Database IDs

• MDL Number: MFCD07346346
• PubChem SID: 164284551
• PubChem CID: 7062533

CALCULATED PROPERTIES

• Acid pKa: 2.9983385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5944945
• LogD (pH = 7.4): 0.5837959
• Log P: 4.0585847
• Molar Refractivity: 100.4995 cm^3
• Polarizability: 38.9877 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 4.003

Product Information

• Purity: 95%