3-(4-sulfamoylphenoxy)propanoic acid

• ChemBase ID: 267527
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCC(=O)O)N
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO5S/c10-16(13,14)8-3-1-7(2-4-8)15-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)(H2,10,13,14)
• InChIKey: BMEUCKRNWOLBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-sulfamoylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-sulfamoylphenoxy)propanoic acid
• Synonyms: 3-(4-sulfamoylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09900913
• PubChem SID: 164323437
• PubChem CID: 24271013

CALCULATED PROPERTIES

• Acid pKa: 3.0539284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.276587
• LogD (pH = 7.4): -3.3315327
• Log P: 0.13660136
• Molar Refractivity: 55.4631 cm^3
• Polarizability: 22.469067 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%