2-[N-(prop-2-en-1-yl)4-chlorobenzenesulfonamido]acetic acid

• ChemBase ID: 234253
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(N(CC(=O)O)CC=C)c1ccc(cc1)Cl
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C11H12ClNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h2-6H,1,7-8H2,(H,14,15)
• InChIKey: AZGQALIAMDAIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(prop-2-en-1-yl)4-chlorobenzenesulfonamido]acetic acid
• IUPAC Traditional name: [N-(prop-2-en-1-yl)4-chlorobenzenesulfonamido]acetic acid
• Synonyms: {allyl[(4-chlorophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD05265118
• PubChem SID: 164290163
• PubChem CID: 2095452

CALCULATED PROPERTIES

• Acid pKa: 3.0622087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5656531
• LogD (pH = 7.4): -1.6268183
• Log P: 1.8399066
• Molar Refractivity: 68.0614 cm^3
• Polarizability: 27.075422 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%