3-pentamethylbenzenesulfonamidopropanoic acid

• ChemBase ID: 236261
• Molecular Formular: C14H21NO4S
• Molecular Mass: 299.38584
• Monoisotopic Mass: 299.11912916
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C14H21NO4S/c1-8-9(2)11(4)14(12(5)10(8)3)20(18,19)15-7-6-13(16)17/h15H,6-7H2,1-5H3,(H,16,17)
• InChIKey: BEQWJZCWFUCKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentamethylbenzenesulfonamidopropanoic acid
• IUPAC Traditional name: 3-pentamethylbenzenesulfonamidopropanoic acid
• Synonyms: 3-{[(pentamethylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06358016
• PubChem SID: 164292171
• PubChem CID: 2513295

CALCULATED PROPERTIES

• Acid pKa: 3.9232352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5017464
• LogD (pH = 7.4): -0.1165061
• Log P: 3.0850556
• Molar Refractivity: 79.1026 cm^3
• Polarizability: 30.507322 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%