2-[4-(N-methyl3,4-dimethylbenzenesulfonamido)phenoxy]propanoic acid

• ChemBase ID: 262057
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: S(=O)(=O)(N(c1ccc(OC(C(=O)O)C)cc1)C)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C18H21NO5S/c1-12-5-10-17(11-13(12)2)25(22,23)19(4)15-6-8-16(9-7-15)24-14(3)18(20)21/h5-11,14H,1-4H3,(H,20,21)
• InChIKey: FEZKJLVVIYKZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(N-methyl3,4-dimethylbenzenesulfonamido)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(N-methyl3,4-dimethylbenzenesulfonamido)phenoxy]propanoic acid
• Synonyms: 2-{4-[(3,4-dimethylbenzene)(methyl)sulfonamido]phenoxy}propanoic acid

Database IDs

• MDL Number: MFCD09047551
• PubChem SID: 164317967
• PubChem CID: 16775125

CALCULATED PROPERTIES

• Acid pKa: 3.05146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1850508
• LogD (pH = 7.4): 0.13235088
• Log P: 3.6005063
• Molar Refractivity: 94.911 cm^3
• Polarizability: 37.300514 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%