3-(N-phenyl4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 118358
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(N(CCC(=O)O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C16H17NO4S/c1-13-7-9-15(10-8-13)22(20,21)17(12-11-16(18)19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)
• InChIKey: SQAMMNMSZORLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-phenyl4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-phenyl4-methylbenzenesulfonamido)propanoic acid
• Synonyms: N-[(4-methylphenyl)sulfonyl]-N-phenyl-beta-alanine; 3-[Phenyl-(toluene-4-sulfonyl)-amino]-propionic acid

Database IDs

• CAS Number: 65148-06-3
• MDL Number: MFCD00531229
• PubChem SID: 162091168
• PubChem CID: 286365

CALCULATED PROPERTIES

• Acid pKa: 3.670645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0858414
• LogD (pH = 7.4): -0.40405777
• Log P: 2.9130046
• Molar Refractivity: 83.6121 cm^3
• Polarizability: 33.00516 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Partition Coefficient: 2.197
• Hydrophobicity(logP): 3.119

Product Information

• Purity: 95%; 95+%