4-methanesulfonamidobutanoic acid

• ChemBase ID: 279898
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(NCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)C
• InChI: InChI=1S/C5H11NO4S/c1-11(9,10)6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
• InChIKey: QXNVFRLQNKSJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonamidobutanoic acid
• IUPAC Traditional name: 4-methanesulfonamidobutanoic acid
• Synonyms: 4-[(methylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD07403635
• PubChem SID: 164335808
• PubChem CID: 7446982

CALCULATED PROPERTIES

• Acid pKa: 3.7833352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0262089
• LogD (pH = 7.4): -4.57788
• Log P: -1.3079162
• Molar Refractivity: 38.5026 cm^3
• Polarizability: 15.96749 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.513

Product Information

• Purity: 95%