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

• ChemBase ID: 249411
• Molecular Formular: C12H14N2O5S
• Molecular Mass: 298.31496
• Monoisotopic Mass: 298.06234256
• SMILES: S(=O)(=O)(C=Cc1ccccc1)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CNS(=O)(=O)C=Cc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C12H14N2O5S/c15-11(13-9-12(16)17)8-14-20(18,19)7-6-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,13,15)(H,16,17)
• InChIKey: RNZRVTZGMJXIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-phenylethenesulfonamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-phenylethenesulfonamido)acetamido]acetic acid
• Synonyms: {[({[2-phenylvinyl]sulfonyl}amino)acetyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06671224
• PubChem SID: 164305321
• PubChem CID: 4962361

CALCULATED PROPERTIES

• Acid pKa: 3.1467597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.930555
• LogD (pH = 7.4): -4.05992
• Log P: -0.6033865
• Molar Refractivity: 71.7772 cm^3
• Polarizability: 28.357613 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%