2-(2,4,6-trimethylbenzenesulfonamido)acetic acid

• ChemBase ID: 232519
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H15NO4S/c1-7-4-8(2)11(9(3)5-7)17(15,16)12-6-10(13)14/h4-5,12H,6H2,1-3H3,(H,13,14)
• InChIKey: DBMAKTHWTJUNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 2,4,6-trimethylbenzenesulfonamidoacetic acid
• Synonyms: [(mesitylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00540009
• PubChem SID: 164288429
• PubChem CID: 789791

CALCULATED PROPERTIES

• Acid pKa: 3.376029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2892799
• LogD (pH = 7.4): -1.5877947
• Log P: 1.8212001
• Molar Refractivity: 64.3208 cm^3
• Polarizability: 25.167267 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%