1,1-dioxo-1λ6-thietane-3-carboxylic acid

• ChemBase ID: 294863
• Molecular Formular: C4H6O4S
• Molecular Mass: 150.15304
• Monoisotopic Mass: 149.99867967
• SMILES: O=C(C1CS(=O)(=O)C1)O
• Canonical SMILES: OC(=O)C1CS(=O)(=O)C1
• InChI: InChI=1S/C4H6O4S/c5-4(6)3-1-9(7,8)2-3/h3H,1-2H2,(H,5,6)
• InChIKey: YRWVDUXZQYVBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thietane-3-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thietane-3-carboxylic acid
• Synonyms: Thietane-3-carboxylic acid 1,1-dioxide

Database IDs

• CAS Number: 13129-21-0
• MDL Number: MFCD01859803
• PubChem SID: 180680394
• PubChem CID: 24864054

CALCULATED PROPERTIES

• Acid pKa: 3.1818943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.795087
• LogD (pH = 7.4): -4.9493785
• Log P: -1.500805
• Molar Refractivity: 29.2389 cm^3
• Polarizability: 12.307798 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%