Basic information
- CAS
79703-02-9- Standard SMILES
CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](Br)[C@H]2S1=O- InChIKey
LNXWCZHUJOCCBY-AMVCQHSUSA-N- Molecular formula
- C8H10BrNO4S
- Average molar mass
- 296.14 g/mol
- Monoisotopic mass
- 294.95139
Overview
structure given in first source; RN given refers to (2S-(2alpha,5alpha,6alpha))-isomer; RN for cpd without isomeric designation not available 1/91
Names & identifiers
- Preferred name
- 6-bromopenicillanic acid S-sulfoxide
- IUPAC
- (2S,5R,6S)-6-bromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- 6-bromopenicillanic acid S-sulfoxide
- Molecular formula
- C8H10BrNO4S
- Molecular weight
- 296.14
Names & synonyms
79703-02-96-Bromopenicillanic acid S-sulfoxideRefChem:104336Tazobactam Impurity 5(2S,5R,6S)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide(2S,5R,6S)-6-bromo-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidSCHEMBL10917517DTXSID2010006774-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-bromo-3,3-dimethyl-7-oxo-, 4-oxide, (2S,5R,6S)-(2S,5R,6S)-6-Bromo-3,3-dimethyl-4,7-dioxo-4lambda~4~-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, 4-oxide, (2S-(2alpha,5alpha,6alpha))-6-Bromo-3,3-dimethyl-4,7-dioxo-4lambda~4~-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Show more names
Sulbactam Impurity 3(2S,4R,6S)-6-Bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, 4-oxide, (2S,5R,6S)-
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 93.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 383
Physicochemical properties
- Boiling point
- 585.2 · 585.2±50.0 °C(Predicted)
- Density
- 1.99 · 1.99±0.1 g/cm3(Predicted)
- pka
- 2.5 · 2.50±0.60(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers15 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
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深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
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Shenzhen Excellent Biomedical Technology Co.,Ltd.+86-0755-26050679 15915472436 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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