2-[(E)-2-(4-methylphenyl)ethenesulfonamido]acetic acid

• ChemBase ID: 234248
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(/C=C/c1ccc(cc1)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C11H13NO4S/c1-9-2-4-10(5-3-9)6-7-17(15,16)12-8-11(13)14/h2-7,12H,8H2,1H3,(H,13,14)/b7-6+
• InChIKey: SXELJLLMSJFTSC-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-methylphenyl)ethenesulfonamido]acetic acid
• IUPAC Traditional name: (E)-2-(4-methylphenyl)ethenesulfonamidoacetic acid
• Synonyms: ({[2-(4-methylphenyl)vinyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD05266743
• PubChem SID: 164290158
• PubChem CID: 5916372

CALCULATED PROPERTIES

• Acid pKa: 3.4023683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0699699
• LogD (pH = 7.4): -2.3866313
• Log P: 1.015318
• Molar Refractivity: 64.0149 cm^3
• Polarizability: 25.165234 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%