2-[4-(dimethylsulfamoyl)phenoxy]acetic acid

• ChemBase ID: 17855
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: c1(S(=O)(=O)N(C)C)ccc(cc1)OCC(=O)O
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C10H13NO5S/c1-11(2)17(14,15)9-5-3-8(4-6-9)16-7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: LJBQWBUEQBZWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylsulfamoyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)phenoxyacetic acid
• Synonyms: (4-Dimethylsulfamoyl-phenoxy)-acetic acid

Database IDs

• MDL Number: MFCD07400615
• PubChem SID: 160981162
• PubChem CID: 6497084

CALCULATED PROPERTIES

• Acid pKa: 2.5501993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5018654
• LogD (pH = 7.4): -3.1622436
• Log P: 0.34694076
• Molar Refractivity: 60.5571 cm^3
• Polarizability: 24.286875 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false