2-[4-(N-methylnaphthalene-2-sulfonamido)phenoxy]acetic acid

• ChemBase ID: 228697
• Molecular Formular: C19H17NO5S
• Molecular Mass: 371.40698
• Monoisotopic Mass: 371.08274365
• SMILES: S(=O)(=O)(N(c1ccc(OCC(=O)O)cc1)C)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)COc1ccc(cc1)N(S(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H17NO5S/c1-20(16-7-9-17(10-8-16)25-13-19(21)22)26(23,24)18-11-6-14-4-2-3-5-15(14)12-18/h2-12H,13H2,1H3,(H,21,22)
• InChIKey: GXYIUCDWAOCEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(N-methylnaphthalene-2-sulfonamido)phenoxy]acetic acid
• IUPAC Traditional name: 4-(N-methylnaphthalene-2-sulfonamido)phenoxyacetic acid
• Synonyms: {4-[Methyl-(naphthalene-2-sulfonyl)-amino]-phenoxy}-acetic acid

Database IDs

• MDL Number: MFCD03965254
• PubChem SID: 164284607
• PubChem CID: 2385983

CALCULATED PROPERTIES

• Acid pKa: 2.9616442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4969729
• LogD (pH = 7.4): -0.4845954
• Log P: 2.994376
• Molar Refractivity: 96.7849 cm^3
• Polarizability: 39.400772 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.281

Product Information

• Purity: 95%