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

• ChemBase ID: 309162
• Molecular Formular: C6H10O4S
• Molecular Mass: 178.2062
• Monoisotopic Mass: 178.0299798
• SMILES: S1(=O)(=O)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCS(=O)(=O)C1
• InChI: InChI=1S/C6H10O4S/c7-6(8)5-2-1-3-11(9,10)4-5/h5H,1-4H2,(H,7,8)
• InChIKey: UGIYZUNKFKCETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiane-3-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiane-3-carboxylic acid
• Synonyms: tetrahydro-2H-thiopyran-3-carboxylic acid 1,1-dioxide

Database IDs

• CAS Number: 167011-35-0
• MDL Number: MFCD17078847

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6679702
• LogD (pH = 7.4): -4.11243
• Log P: -0.7675752
• Molar Refractivity: 38.5949 cm^3
• Polarizability: 15.909825 Å^3
• Polar Surface Area: 71.44 Å^2