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

• ChemBase ID: 231937
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C12H17NO4S/c1-7-5-8(2)10(4)12(9(7)3)18(16,17)13-6-11(14)15/h5,13H,6H2,1-4H3,(H,14,15)
• InChIKey: FAIKALCUIWGIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,5,6-tetramethylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 2,3,5,6-tetramethylbenzenesulfonamidoacetic acid
• Synonyms: (2,3,5,6-Tetramethyl-benzenesulfonylamino)-acetic acid; 2-(2,3,5,6-Tetramethylphenylsulfonylamino)acetic acid; N-(2,3,5,6-Tetramethylphenylsulfonyl)glycine; N-(2,3,5,6-四甲基苯基磺酰基)甘氨酸

Database IDs

• CAS Number: 379250-94-9
• MDL Number: MFCD02333806
• PubChem SID: 164287847
• PubChem CID: 730270

CALCULATED PROPERTIES

• Acid pKa: 3.487729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33115008
• LogD (pH = 7.4): -1.0446054
• Log P: 2.3346214
• Molar Refractivity: 69.362 cm^3
• Polarizability: 26.920797 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 166-167°C
• Hydrophobicity(logP): 2.584

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%