2-{[2-(4-sulfamoylphenoxy)ethyl]sulfanyl}acetic acid

• ChemBase ID: 260969
• Molecular Formular: C10H13NO5S2
• Molecular Mass: 291.34392
• Monoisotopic Mass: 291.02351452
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCSCC(=O)O)N
• Canonical SMILES: OC(=O)CSCCOc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H13NO5S2/c11-18(14,15)9-3-1-8(2-4-9)16-5-6-17-7-10(12)13/h1-4H,5-7H2,(H,12,13)(H2,11,14,15)
• InChIKey: NRMJRNQEIUGANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-sulfamoylphenoxy)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(4-sulfamoylphenoxy)ethyl]sulfanyl}acetic acid
• Synonyms: 2-{[2-(4-sulfamoylphenoxy)ethyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD11548831
• PubChem SID: 164316879
• PubChem CID: 43241461

CALCULATED PROPERTIES

• Acid pKa: 3.5276308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5844753
• LogD (pH = 7.4): -2.9866302
• Log P: 0.38062388
• Molar Refractivity: 68.0372 cm^3
• Polarizability: 27.354328 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%