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

• ChemBase ID: 117865
• Molecular Formular: C8H9NO4S2
• Molecular Mass: 247.29136
• Monoisotopic Mass: 246.99729977
• SMILES: S(=O)(=O)(N1CC(C1)C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)C1CN(C1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C8H9NO4S2/c10-8(11)6-4-9(5-6)15(12,13)7-2-1-3-14-7/h1-3,6H,4-5H2,(H,10,11)
• InChIKey: IAXZJIFZSDGEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653318
• PubChem SID: 162091174
• PubChem CID: 25187118

CALCULATED PROPERTIES

• Acid pKa: 3.4407697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5796841
• LogD (pH = 7.4): -2.9233892
• Log P: 0.46885487
• Molar Refractivity: 53.1469 cm^3
• Polarizability: 21.66413 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.737

Product Information

• Purity: 95+%