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ML233

CAT: 0013-GTR19187226-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187226-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML233
CAS Number
2080311-92-6
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C1C (=CC (=NOS (=O) (=O) C2=CC=CC=C2) C (C) =C1) C3CCCCC3
Molecular Formula
C19H21NO4S
Molecular Weight
359.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(E)-4-Methyl-5-(((phenylsulfonyl)oxy)imino)-[1,1'-bi(cyclohexane)]-3,6-dien-2-one
CAS Number2080311-92-6
PubChem CID60138111
IUPAC Name[(E)-(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
Molecular FormulaC19H21NO4S
Molecular Weight359.4
XLogP4.7
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity700
SMILES
CC\1=CC(=O)C(=C/C1=N\OS(=O)(=O)C2=CC=CC=C2)C3CCCCC3
InChI
InChI=1S/C19H21NO4S/c1-14-12-19(21)17(15-8-4-2-5-9-15)13-18(14)20-24-25(22,23)16-10-6-3-7-11-16/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3/b20-18+
InChIKey
RSMZOLWJZGIWOV-CZIZESTLSA-N
Chemical Structure
2D Structure
2D structure of (E)-4-Methyl-5-(((phenylsulfonyl)oxy)imino)-[1,1'-bi(cyclohexane)]-3,6-dien-2-one
CAS: 2080311-92-6
CID: 60138111
Formula: C19H21NO4S
MW: 359.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.4
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass359.11912932
Monoisotopic Mass359.11912932
Topological Polar Surface Area81.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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