2-[4-(N-methyl4-methylbenzenesulfonamido)phenoxy]acetic acid

• ChemBase ID: 228639
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(N(c1ccc(OCC(=O)O)cc1)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H17NO5S/c1-12-3-9-15(10-4-12)23(20,21)17(2)13-5-7-14(8-6-13)22-11-16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: LGCHJSYHCNININ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(N-methyl4-methylbenzenesulfonamido)phenoxy]acetic acid
• IUPAC Traditional name: 4-(N-methyl4-methylbenzenesulfonamido)phenoxyacetic acid
• Synonyms: {4-[Methyl-(toluene-4-sulfonyl)-amino]-phenoxy}-acetic acid

Database IDs

• MDL Number: MFCD03957574
• PubChem SID: 164284549
• PubChem CID: 2428985

CALCULATED PROPERTIES

• Acid pKa: 2.9819157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.039291028
• LogD (pH = 7.4): -0.9583789
• Log P: 2.5183206
• Molar Refractivity: 85.3759 cm^3
• Polarizability: 33.708427 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%