(3S,4R)-3-Bromo-4-hydroxytetrahydrothiophene 1,1-dioxide
Basic information
- CAS
20688-40-8- Standard SMILES
O=S1(=O)C[C@@H](O)[C@H](Br)C1- InChIKey
JUROXLRSVVHUOG-QWWZWVQMSA-N- Molecular formula
- C4H7BrO3S
- Average molar mass
- 215.07 g/mol
- Monoisotopic mass
- 213.92993
Names & identifiers
- Preferred name
- (3S,4R)-3-Bromo-4-hydroxytetrahydrothiophene 1,1-dioxide
- IUPAC
- (3R,4S)-4-bromo-1,1-dioxothiolan-3-ol
- English name
- Trans-4-bromo-1,1-dioxo-tetrahydrothiphen-3-ol
- Molecular formula
- C4H7BrO3S
- Molecular weight
- 215.07
Names & synonyms
1820580-20-8(3S,4R)-3-Bromo-4-hydroxytetrahydrothiophene 1,1-dioxide20688-40-8(3S,4R)-3-bromo-4-hydroxy-1lambda6-thiolane-1,1-dioneThiophene-3-ol, 4-bromotetrahydro-, 1,1-dioxide, (3R,4S)-rel-C4H7BrO3Strans-4-bromotetrahydro-3-thiopheneol 1,1-dioxide(3R,4S)-4-bromo-1,1-dioxothiolan-3-olSCHEMBL634409rac-(3R,4S)-4-bromotetrahydro-3-thiopheneol 1,1-dioxideMFCD11518837AKOS016042369
Show more names
Nsc151000(3S,4R)-4-bromo-1,1-dioxothiolan-3-olTrans-4-bromo-1,1-dioxo-tetrahydrothiphen-3-olTrans-4-bromo-1,1-dioxo-tetrahydrothiophen-3-ol(3R,?4S)?-?rel-4-?Bromotetrahydro-thiophene-?3-?ol 1,?1-?dioxide
BS-35841DB-222244(3R,4S)-4-bromo-1,1-dioxo-thiolan-3-olEN300-107459EN300-5418654F330532(3R,4S)-4-Bromo-1,1-dioxo-tetrahydro-1I>>6-thiophen-3-olrac-(3R,4S)-3-bromo-4-hydroxy-1lambda6-thiolane-1,1-dione
Database identifiers
- CAS
20688-40-8- PubChem CID
- 7058837
- EC Number
- 188-036-4
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 191 · 191-192 °C
- Boiling point
- 440.7 · 440.7±45.0 °C(Predicted)
- Density
- 2.016 · 2.016±0.06 g/cm3(Predicted)
- pka
- 11.97 · 11.97±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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