3-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid

• ChemBase ID: 239588
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C13H19NO4S/c1-8-7-9(2)11(4)13(10(8)3)19(17,18)14-6-5-12(15)16/h7,14H,5-6H2,1-4H3,(H,15,16)
• InChIKey: LJXLBOZCWFCYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}propanoic acid; N-(2,3,5,6-Tetramethylphenylsulfonyl)-beta-alanine; N-(2,3,5,6-四甲基苯基磺酰基)-beta-丙氨酸

Database IDs

• CAS Number: 453581-60-7
• MDL Number: MFCD02361179
• PubChem SID: 164295498
• PubChem CID: 972801

CALCULATED PROPERTIES

• Acid pKa: 3.991874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0543466
• LogD (pH = 7.4): -0.5922927
• Log P: 2.5716343
• Molar Refractivity: 74.0614 cm^3
• Polarizability: 28.750355 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.662

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 96%