2-(ethylsulfamoyl)acetic acid

• ChemBase ID: 268654
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: S(=O)(=O)(CC(=O)O)NCC
• Canonical SMILES: CCNS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C4H9NO4S/c1-2-5-10(8,9)3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChIKey: ZUTJQXSCGYUTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfamoyl)acetic acid
• IUPAC Traditional name: (ethylsulfamoyl)acetic acid
• Synonyms: 2-(ethylsulfamoyl)acetic acid

Database IDs

• MDL Number: MFCD11168969
• PubChem SID: 164324564
• PubChem CID: 22936175

CALCULATED PROPERTIES

• Acid pKa: 3.3306344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1739578
• LogD (pH = 7.4): -4.4396253
• Log P: -1.0202146
• Molar Refractivity: 34.1682 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

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.257

Product Information

• Purity: 95%