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

• ChemBase ID: 274005
• Molecular Formular: C6H10O4S
• Molecular Mass: 178.2062
• Monoisotopic Mass: 178.0299798
• SMILES: S1(=O)(=O)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)
• InChIKey: RPJRJUVGGDVVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• Synonyms: 1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid; Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

Database IDs

• CAS Number: 64096-87-3
• MDL Number: MFCD03102802
• PubChem SID: 164329915
• PubChem CID: 1491755

CALCULATED PROPERTIES

• Acid pKa: 3.611137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.808096
• LogD (pH = 7.4): -4.2626033
• Log P: -0.92348266
• Molar Refractivity: 38.7489 cm^3
• Polarizability: 15.909825 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -1.942

Product Information

• Purity: 95%; 95+%