2-(diethylsulfamoyl)acetic acid

• ChemBase ID: 274012
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: S(=O)(=O)(CC(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)CC(=O)O)CC
• InChI: InChI=1S/C6H13NO4S/c1-3-7(4-2)12(10,11)5-6(8)9/h3-5H2,1-2H3,(H,8,9)
• InChIKey: JUQFLZWEOLQRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11107714
• PubChem SID: 164329922
• PubChem CID: 28773414

CALCULATED PROPERTIES

• Acid pKa: 3.637957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2984583
• LogD (pH = 7.4): -3.7691448
• Log P: -0.43973053
• Molar Refractivity: 43.8135 cm^3
• Polarizability: 17.77554 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%