1,1-dioxo-1$l^{6}-thiolane-3-carboxylic acid

• ChemBase ID: 30244
• Molecular Formular: C5H8O4S
• Molecular Mass: 164.17962
• Monoisotopic Mass: 164.01432974
• SMILES: S1(=O)(=O)CC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H8O4S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)
• InChIKey: ASRQWTBGINUTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1$l^{6}-thiolane-3-carboxylic acid; 1,1-dioxo-1λ^6-thiolane-3-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-1$l^{6}-thiolane-3-carboxylic acid; 1,1-dioxo-1λ^6-thiolane-3-carboxylic acid
• Synonyms: 1,1-Dioxo-tetrahydro-1lambda*6*-thiophene-3-carboxylic acid; tetrahydro-3-thiophenecarboxylic acid 1,1-dioxide; tetrahydrothiophene-3-carboxylic acid 1,1-dioxide

Database IDs

• CAS Number: 4785-67-5
• MDL Number: MFCD06809748
• PubChem SID: 160993551
• PubChem CID: 428044

CALCULATED PROPERTIES

• Acid pKa: 3.4148874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.285475
• LogD (pH = 7.4): -4.611248
• Log P: -1.2121439
• Molar Refractivity: 33.9939 cm^3
• Polarizability: 14.10453 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -1.535

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%