(3S,4R)-3-bromo-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 238176
• Molecular Formular: C4H7BrO3S
• Molecular Mass: 215.06558
• Monoisotopic Mass: 213.92992708
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)Br
• Canonical SMILES: Br[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C4H7BrO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2/t3-,4-/m1/s1
• InChIKey: JUROXLRSVVHUOG-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-bromo-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4R)-3-bromo-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: rac-(3R,4S)-4-bromotetrahydro-3-thiopheneol 1,1-dioxide; trans-3-bromo-4-hydroxy-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD11518837
• PubChem SID: 164294086
• PubChem CID: 7058837

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

• Hydrophobicity(logP): -1.151

Product Information

• Purity: 95%