2-[(E)-2-phenylethenesulfonamido]acetic acid

• ChemBase ID: 231729
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C10H11NO4S/c12-10(13)8-11-16(14,15)7-6-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,12,13)/b7-6+
• InChIKey: BENSSPRDYYRKBA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-phenylethenesulfonamido]acetic acid
• IUPAC Traditional name: (E)-2-phenylethenesulfonamidoacetic acid
• Synonyms: (2-Phenyl-ethenesulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD00181524
• PubChem SID: 164287639
• PubChem CID: 723005

CALCULATED PROPERTIES

• Acid pKa: 3.3767571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6078645
• LogD (pH = 7.4): -2.9064174
• Log P: 0.5018967
• Molar Refractivity: 58.9737 cm^3
• Polarizability: 23.410679 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.286

Product Information

• Purity: 95%