1,1-dioxo-1λ6-thiane-2-carboxylic acid

• ChemBase ID: 238164
• Molecular Formular: C6H10O4S
• Molecular Mass: 178.2062
• Monoisotopic Mass: 178.0299798
• SMILES: S1(=O)(=O)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCS1(=O)=O
• InChI: InChI=1S/C6H10O4S/c7-6(8)5-3-1-2-4-11(5,9)10/h5H,1-4H2,(H,7,8)
• InChIKey: AEIPFFMFODEYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiane-2-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiane-2-carboxylic acid
• Synonyms: 1,1-dioxo-1$l^{6}-thiane-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391976
• PubChem SID: 164294074
• PubChem CID: 71756111

CALCULATED PROPERTIES

• Acid pKa: 3.3447654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2922015
• LogD (pH = 7.4): -3.5681365
• Log P: -0.15190914
• Molar Refractivity: 38.1729 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

• Hydrophobicity(logP): -0.388

Product Information

• Purity: 95%