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(±) -ErSO

CAT: 0013-GTR19189145-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189145-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(±) -ErSO
CAS Number
2407860-40-4
Field of Research
Metabolism Research
Smiles
Oc1ccc (cc1) C1 (C (=O) Nc2c1cccc2C (F) (F) F) c1ccc (OC (F) (F) F) cc1
Molecular Formula
C22H13F6NO3
Molecular Weight
453.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(inverted exclamation markA)-ErSO
CAS Number2407860-40-4
PubChem CID146663191
IUPAC Name3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H-indol-2-one
Molecular FormulaC22H13F6NO3
Molecular Weight453.3
XLogP5.7
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity682
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C22H13F6NO3/c23-21(24,25)17-3-1-2-16-18(17)29-19(31)20(16,12-4-8-14(30)9-5-12)13-6-10-15(11-7-13)32-22(26,27)28/h1-11,30H,(H,29,31)
InChIKey
ZFSRXAHDJSCEDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (inverted exclamation markA)-ErSO
CAS: 2407860-40-4
CID: 146663191
Formula: C22H13F6NO3
MW: 453.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.3
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass453.07996225
Monoisotopic Mass453.07996225
Topological Polar Surface Area58.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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