2-(2-methyl-4-sulfamoylphenoxy)acetic acid

• ChemBase ID: 31401
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: S(=O)(=O)(c1cc(c(OCC(=O)O)cc1)C)N
• Canonical SMILES: OC(=O)COc1ccc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO5S/c1-6-4-7(16(10,13)14)2-3-8(6)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)(H2,10,13,14)
• InChIKey: QXENFHVCZIWQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-sulfamoylphenoxy)acetic acid
• IUPAC Traditional name: 2-methyl-4-sulfamoylphenoxyacetic acid
• Synonyms: (2-Methyl-4-sulfamoyl-phenoxy)-acetic acid

Database IDs

• MDL Number: MFCD07400616
• PubChem SID: 160994708
• PubChem CID: 6497085

CALCULATED PROPERTIES

• Acid pKa: 2.83989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1930199
• LogD (pH = 7.4): -3.0780485
• Log P: 0.41301003
• Molar Refractivity: 55.8049 cm^3
• Polarizability: 22.398655 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false