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

• ChemBase ID: 233563
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C13H19NO4S/c1-7-6-8(2)10(4)12(9(7)3)19(17,18)14-11(5)13(15)16/h6,11,14H,1-5H3,(H,15,16)
• InChIKey: SVNVDQLSTLUUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(2,3,5,6-tetramethylbenzenesulfonamido)propanoic acid
• Synonyms: 2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD02361178
• PubChem SID: 164289473
• PubChem CID: 3716860

CALCULATED PROPERTIES

• Acid pKa: 3.525763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9364903
• LogD (pH = 7.4): -0.46436217
• Log P: 2.9033859
• Molar Refractivity: 73.8559 cm^3
• Polarizability: 28.750263 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%