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Canagliflozin Impurity 160

CAT: 1299-RM-C182860-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182860-01Size:10 mg
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CAS Number
2070015-44-8
Synonyms
(5-iodo-2-methylphenyl) (5-phenylthiophen-2-yl) methanone
Molecular Formula
C18H13IOS
Molecular Weight
404.27
Target Alternative Name
Canagliflozin

Chemical Information

(5-Iodo-2-methylphenyl)(5-phenylthiophen-2-yl)methanone
CAS Number2070015-44-8
PubChem CID78358429
IUPAC Name(5-iodo-2-methylphenyl)-(5-phenylthiophen-2-yl)methanone
Molecular FormulaC18H13IOS
Molecular Weight404.3
XLogP6
Topological Polar Surface Area45.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity366
SMILES
CC1=C(C=C(C=C1)I)C(=O)C2=CC=C(S2)C3=CC=CC=C3
InChI
InChI=1S/C18H13IOS/c1-12-7-8-14(19)11-15(12)18(20)17-10-9-16(21-17)13-5-3-2-4-6-13/h2-11H,1H3
InChIKey
SVKDOCSCNPQPLS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5-Iodo-2-methylphenyl)(5-phenylthiophen-2-yl)methanone
CAS: 2070015-44-8
CID: 78358429
Formula: C18H13IOS
MW: 404.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.3
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass403.97318
Monoisotopic Mass403.97318
Topological Polar Surface Area45.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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