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Sulindac Sulfone Methyl Ester

CAT: 0572-TRC-S699320-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S699320-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
141741-24-4
Synonyms
(Z)-5-Fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-1H-indene-3-acetic Acid Methyl Ester; (1Z)-5-Fluoro-2-methyl-1[[4-(methylsulfonyl)-1H-indene-3-acetic Acid Methyl Ester;
Hazard Statement
No Data Available
Smiles
COC(=O)CC1=C(C)\C(=C\c2ccc(cc2)S(=O)(=O)C)\c3ccc(F)cc13
Molecular Formula
C21H19FO4S
Molecular Weight
386.44
Shipping Conditions
Room Temperature

Chemical Information

methyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
CAS Number141741-24-4
PubChem CID9864978
IUPAC Namemethyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
Molecular FormulaC21H19FO4S
Molecular Weight386.4
XLogP3.9
Topological Polar Surface Area68.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity739
SMILES
CC\1=C(C2=C(/C1=C/C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)OC
InChI
InChI=1S/C21H19FO4S/c1-13-18(10-14-4-7-16(8-5-14)27(3,24)25)17-9-6-15(22)11-20(17)19(13)12-21(23)26-2/h4-11H,12H2,1-3H3/b18-10+
InChIKey
QGNAIXQUNHFBQX-VCHYOVAHSA-N
Chemical Structure
2D Structure
2D structure of methyl 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
CAS: 141741-24-4
CID: 9864978
Formula: C21H19FO4S
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass386.09880842
Monoisotopic Mass386.09880842
Topological Polar Surface Area68.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity739
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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