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

• ChemBase ID: 228642
• Molecular Formular: C13H13NO5S2
• Molecular Mass: 327.37602
• Monoisotopic Mass: 327.02351452
• SMILES: S(=O)(=O)(c1sccc1)N(c1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)N(S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C13H13NO5S2/c1-14(21(17,18)13-3-2-8-20-13)10-4-6-11(7-5-10)19-9-12(15)16/h2-8H,9H2,1H3,(H,15,16)
• InChIKey: XFEPRFOTLGRMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02724577
• PubChem SID: 164284552
• PubChem CID: 2360631

CALCULATED PROPERTIES

• Acid pKa: 2.8876166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6124856
• LogD (pH = 7.4): -1.53517
• Log P: 1.9513371
• Molar Refractivity: 76.6004 cm^3
• Polarizability: 30.722551 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%