1-(propane-2-sulfonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117171
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: S(=O)(=O)(N1CC(C1)C(=O)O)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CC(C1)C(=O)O)C
• InChI: InChI=1S/C7H13NO4S/c1-5(2)13(11,12)8-3-6(4-8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
• InChIKey: LUETYMLEAQREEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-2-sulfonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(propane-2-sulfonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(isopropylsulfonyl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20282390
• PubChem SID: 162101950
• PubChem CID: 64260669

CALCULATED PROPERTIES

• Acid pKa: 3.7861907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.229882
• LogD (pH = 7.4): -3.7830176
• Log P: -0.51434773
• Molar Refractivity: 46.1472 cm^3
• Polarizability: 18.890009 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.757

Product Information

• Purity: 95+%