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

• ChemBase ID: 245404
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(N(CC(=O)O)C)/C=C/c1ccccc1
• Canonical SMILES: CN(S(=O)(=O)/C=C/c1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H13NO4S/c1-12(9-11(13)14)17(15,16)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14)/b8-7+
• InChIKey: LIDGHXOLAIVENL-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655291
• PubChem SID: 164301314
• PubChem CID: 2526698

CALCULATED PROPERTIES

• Acid pKa: 3.4738996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2911799
• LogD (pH = 7.4): -2.6574445
• Log P: 0.72557276
• Molar Refractivity: 63.8704 cm^3
• Polarizability: 25.239317 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%