2-cyclopropanesulfonamidoacetic acid

• ChemBase ID: 118510
• Molecular Formular: C5H9NO4S
• Molecular Mass: 179.19426
• Monoisotopic Mass: 179.02522877
• SMILES: S(=O)(=O)(C1CC1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C5H9NO4S/c7-5(8)3-6-11(9,10)4-1-2-4/h4,6H,1-3H2,(H,7,8)
• InChIKey: QTMNIIUWFRENLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanesulfonamidoacetic acid
• IUPAC Traditional name: cyclopropanesulfonamidoacetic acid
• Synonyms: N-(cyclopropylsulfonyl)glycine

Database IDs

• MDL Number: MFCD16653438
• PubChem SID: 162099089
• PubChem CID: 45496797

CALCULATED PROPERTIES

• Acid pKa: 3.143198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3941035
• LogD (pH = 7.4): -4.5184855
• Log P: -1.0636472
• Molar Refractivity: 36.507 cm^3
• Polarizability: 15.277732 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.495

Product Information

• Purity: 95+%