3-(methylsulfamoyl)propanoic acid

• ChemBase ID: 245448
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: S(=O)(=O)(CCC(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C4H9NO4S/c1-5-10(8,9)3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChIKey: MZDBJRROCIFXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfamoyl)propanoic acid
• IUPAC Traditional name: 3-(methylsulfamoyl)propanoic acid
• Synonyms: 3-(methylsulfamoyl)propanoic acid

Database IDs

• MDL Number: MFCD11168961
• PubChem SID: 164301358
• PubChem CID: 14148292

CALCULATED PROPERTIES

• Acid pKa: 3.5990698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3406436
• LogD (pH = 7.4): -4.787782
• Log P: -1.4443882
• Molar Refractivity: 33.8714 cm^3
• Polarizability: 14.1665325 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.828

Product Information

• Purity: 95%