4-ethanesulfonamidobutanoic acid

• ChemBase ID: 51210
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: S(=O)(=O)(NCCCC(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)NCCCC(=O)O
• InChI: InChI=1S/C6H13NO4S/c1-2-12(10,11)7-5-3-4-6(8)9/h7H,2-5H2,1H3,(H,8,9)
• InChIKey: VXYFGOQKBVAOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethanesulfonamidobutanoic acid
• IUPAC Traditional name: 4-ethanesulfonamidobutanoic acid
• Synonyms: N-(Ethylsulfonyl)-4-aminobutyric acid

Database IDs

• CAS Number: 926247-39-4
• MDL Number: MFCD08443567
• PubChem SID: 162055973
• PubChem CID: 16770256

CALCULATED PROPERTIES

• Acid pKa: 3.9239774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.381512
• LogD (pH = 7.4): -3.9999652
• Log P: -0.798919
• Molar Refractivity: 43.375 cm^3
• Polarizability: 17.77554 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%