1-(cyclopropanesulfonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117863
• Molecular Formular: C7H11NO4S
• Molecular Mass: 205.23154
• Monoisotopic Mass: 205.04087884
• SMILES: S(=O)(=O)(N1CC(C1)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)C1CN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C7H11NO4S/c9-7(10)5-3-8(4-5)13(11,12)6-1-2-6/h5-6H,1-4H2,(H,9,10)
• InChIKey: KGCGCXUZKZKOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(cyclopropylsulfonyl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653316
• PubChem SID: 162089493
• PubChem CID: 49657924

CALCULATED PROPERTIES

• Acid pKa: 3.6144342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7035978
• LogD (pH = 7.4): -4.1601143
• Log P: -0.8221662
• Molar Refractivity: 44.191 cm^3
• Polarizability: 18.194181 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.251

Product Information

• Purity: 95+%