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Sulbactam EP Impurity E

CAT: 1596-AR-S01979-05Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S01979-05Size:250 Units
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CAS Number
76646-91-8
Synonyms
(2S,5R) -6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide; (2S,5R) -6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid 4,4-Dioxide; (2S-cis) -6,6-Dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid 4,4-Dioxide; 6,6-Dibromopenicillanic Acid 1,1-Dioxide; Sulbactam EP Impurity E
Molecular Formula
C8H9Br2NO5S
Molecular Weight
391.03
API Name
Sulbactam

Chemical Information

6,6-Dibromopenicillanic acid sulfone
CAS Number76646-91-8
PubChem CID1427720
IUPAC Name(2S,5R)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC8H9Br2NO5S
Molecular Weight391.04
XLogP0.6
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity521
SMILES
CC1([C@@H](N2[C@H](S1(=O)=O)C(C2=O)(Br)Br)C(=O)O)C
InChI
InChI=1S/C8H9Br2NO5S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)17(7,15)16/h3,6H,1-2H3,(H,12,13)/t3-,6+/m0/s1
InChIKey
DZYBRGUNKNPEKM-BBIVZNJYSA-N
Chemical Structure
2D Structure
2D structure of 6,6-Dibromopenicillanic acid sulfone
CAS: 76646-91-8
CID: 1427720
Formula: C8H9Br2NO5S
MW: 391.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.04
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass390.85477
Monoisotopic Mass388.85682
Topological Polar Surface Area100 Ų
Heavy Atom Count17
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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