3-(4-tert-butylbenzenesulfonamido)propanoic acid

• ChemBase ID: 238088
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(c1ccc(C(C)(C)C)cc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H19NO4S/c1-13(2,3)10-4-6-11(7-5-10)19(17,18)14-9-8-12(15)16/h4-7,14H,8-9H2,1-3H3,(H,15,16)
• InChIKey: PGQUTZIJKLSZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-tert-butylbenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(4-tert-butylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD02361173
• PubChem SID: 164293998
• PubChem CID: 972402

CALCULATED PROPERTIES

• Acid pKa: 3.3680837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.055061933
• LogD (pH = 7.4): -1.3481903
• Log P: 2.063005
• Molar Refractivity: 72.5625 cm^3
• Polarizability: 28.967844 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%