2-(4-sulfamoylphenoxy)acetic acid

• ChemBase ID: 31611
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: S(=O)(=O)(c1ccc(OCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)COc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO5S/c9-15(12,13)7-3-1-6(2-4-7)14-5-8(10)11/h1-4H,5H2,(H,10,11)(H2,9,12,13)
• InChIKey: IIILLPUTZFBNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-sulfamoylphenoxy)acetic acid
• IUPAC Traditional name: 4-sulfamoylphenoxyacetic acid
• Synonyms: 2-(4-sulfamoylphenoxy)acetic acid; (4-Sulfamoyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 7383-14-4
• MDL Number: MFCD07400614
• PubChem SID: 160994918
• PubChem CID: 193436

CALCULATED PROPERTIES

• Acid pKa: 2.6564467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8632061
• LogD (pH = 7.4): -3.604442
• Log P: -0.10041137
• Molar Refractivity: 50.7637 cm^3
• Polarizability: 20.653908 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.163

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%