Brobactam S, S-Dioxide

CAT: 0024-sc-503945Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-503945Size:10 mg

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CAS Number

75527-87-6

Chemical Information

6beta-Bromopenicillanic acid 1,1-dioxide

CAS Number	75527-87-6
PubChem CID	12889591
IUPAC Name	(2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Formula	C8H10BrNO5S
Molecular Weight	312.14
XLogP	-0.1
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	479

SMILES

CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)Br)C(=O)O)C

InChI

InChI=1S/C8H10BrNO5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

InChIKey

PRRXJFSPPODDDK-ALEPSDHESA-N

Chemical Structure

2D Structure

CAS: 75527-87-6

CID: 12889591

Formula: C8H10BrNO5S

MW: 312.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	312.14
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	310.94631
Monoisotopic Mass	310.94631
Topological Polar Surface Area	100 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	479
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-219951	Ranitidine-N, S-dioxide
sc-502577	6,6-Dibromopenicillanic Acid S, S-Dioxide
sc-503944	Brobactam Sodium Salt
sc-203376	Silicon dioxide
sc-258150	Selenium dioxide
sc-470227	Vinylcyclohexene dioxide
sc-203376B	Silicon dioxide
sc-258150A	Selenium dioxide
sc-203376A	Silicon dioxide
sc-258150B	Selenium dioxide