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175883-06-4 | 1,1':2',1''-Terphenyl, 3-chloro-4-fluoro-4''-(methylsulfonyl)- (9CI)
CAS No: 175883-06-4 Catalog No: AG00219H MDL No:
Product Description
Catalog Number:
AG00219H
Chemical Name:
1,1':2',1''-Terphenyl, 3-chloro-4-fluoro-4''-(methylsulfonyl)- (9CI)
CAS Number:
175883-06-4
Molecular Formula:
C19H14ClFO2S
Molecular Weight:
360.8297
IUPAC Name:
2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)phenyl]benzene
InChI:
InChI=1S/C19H14ClFO2S/c1-24(22,23)15-9-6-13(7-10-15)16-4-2-3-5-17(16)14-8-11-19(21)18(20)12-14/h2-12H,1H3
InChI Key:
DRLYABMZPXHNSE-UHFFFAOYSA-N
SMILES:
Clc1cc(ccc1F)c1ccccc1c1ccc(cc1)S(=O)(=O)C
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.039g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.827g/mol
Monoisotopic Mass:
360.039g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
Literature
| Title | Journal |
|---|---|
| Exploring QSAR with E-state index: selectivity requirements for COX-2 versus COX-1 binding of terphenyl methyl sulfones and sulfonamides. | Bioorganic & medicinal chemistry letters 20040920 |
| Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis. | Journal of medicinal chemistry 20010927 |
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