4-amino-1,1-dioxo-1λ6-thiane-4-carboxylic acid

• ChemBase ID: 236762
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: S1(=O)(=O)CCC(C(=O)O)(CC1)N
• Canonical SMILES: OC(=O)C1(N)CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H11NO4S/c7-6(5(8)9)1-3-12(10,11)4-2-6/h1-4,7H2,(H,8,9)
• InChIKey: FANFYQGRZWKLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• IUPAC Traditional name: 4-amino-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• Synonyms: 4-aminotetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

Database IDs

• MDL Number: MFCD09607995
• PubChem SID: 164292672
• PubChem CID: 18755872

CALCULATED PROPERTIES

• Acid pKa: 1.4660671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3418155
• LogD (pH = 7.4): -4.3530197
• Log P: -4.3417883
• Molar Refractivity: 41.8732 cm^3
• Polarizability: 17.4344 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): -3.215

Product Information

• Purity: 95%