3-bromo-4-hydroxy-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 80894
• Molecular Formular: C4H7BrO3S
• Molecular Mass: 215.06558
• Monoisotopic Mass: 213.92992708
• SMILES: S1(=O)(=O)CC(Br)C(C1)O
• Canonical SMILES: BrC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C4H7BrO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2
• InChIKey: JUROXLRSVVHUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-bromo-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-bromo-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-bromo-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: 3-bromo-4-hydroxytetrahydrothiophene 1,1-dioxide; 3-bromo-4-hydroxytetrahydro-1H-1lambda~6~-thiophene-1,1-dione; (3S,4R)-4-Bromo-1,1-dioxo-tetrahydro-1x6-thiophen-3-ol

Database IDs

• CAS Number: 35330-57-5
• MDL Number: MFCD00047101
• PubChem SID: 162068013
• PubChem CID: 289294

CALCULATED PROPERTIES

• Acid pKa: 13.417356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.888701
• LogD (pH = 7.4): -0.88870144
• Log P: -0.888701
• Molar Refractivity: 35.5303 cm^3
• Polarizability: 15.300702 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.594

Product Information

• Purity: 95+%