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NRX-103094

CAT: 0607-BA9141-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA9141-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2763260-36-0
Form
A solid
Molecular Formula
C20H11Cl2F3N2O4S
Molecular Weight
503.28
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

3-{4-[(2,6-Dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-amido}benzoic acid
CAS Number2763260-36-0
PubChem CID137628320
IUPAC Name3-[[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]benzoic acid
Molecular FormulaC20H11Cl2F3N2O4S
Molecular Weight503.3
XLogP4.7
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity839
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)SC3=C(C=CC=C3Cl)Cl)C(=O)O
InChI
InChI=1S/C20H11Cl2F3N2O4S/c21-11-5-2-6-12(22)16(11)32-13-8-14(20(23,24)25)27-18(29)15(13)17(28)26-10-4-1-3-9(7-10)19(30)31/h1-8H,(H,26,28)(H,27,29)(H,30,31)
InChIKey
HFBGFWJURBVNFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-{4-[(2,6-Dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-amido}benzoic acid
CAS: 2763260-36-0
CID: 137628320
Formula: C20H11Cl2F3N2O4S
MW: 503.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.3
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass501.9768679
Monoisotopic Mass501.9768679
Topological Polar Surface Area121 Ų
Heavy Atom Count32
Formal Charge0
Complexity839
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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