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Cefalotin Impurity 1

CAT: 1596-AR-C06462-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAS Number
93808-81-2
Synonyms
(6R,7R) -3- (acetoxymethyl) -7- (2- (5-chlorothiophen-2-yl) acetamido) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C16H15ClN2O6S2
Molecular Weight
430.87
API Name
Cefalonium

Chemical Information

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Number93808-81-2
PubChem CID169435587
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC16H15ClN2O6S2
Molecular Weight430.9
XLogP0.6
Topological Polar Surface Area167
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity715
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=C(S3)Cl)SC1)C(=O)O
InChI
InChI=1S/C16H15ClN2O6S2/c1-7(20)25-5-8-6-26-15-12(14(22)19(15)13(8)16(23)24)18-11(21)4-9-2-3-10(17)27-9/h2-3,12,15H,4-6H2,1H3,(H,18,21)(H,23,24)/t12-,15-/m1/s1
InChIKey
SCGOGPROGZSWHB-IUODEOHRSA-N
Chemical Structure
2D Structure
2D structure of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS: 93808-81-2
CID: 169435587
Formula: C16H15ClN2O6S2
MW: 430.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.9
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass430.0060062
Monoisotopic Mass430.0060062
Topological Polar Surface Area167 Ų
Heavy Atom Count27
Formal Charge0
Complexity715
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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