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Home > Fluorides > 175883-15-5
175883-15-5 | 1,1':2',1''-Terphenyl, 4,4',5'-trifluoro-4''-(methylsulfonyl)- (9CI)
CAS No: 175883-15-5 Catalog No: AG00219G MDL No:
Product Description
Catalog Number:
AG00219G
Chemical Name:
1,1':2',1''-Terphenyl, 4,4',5'-trifluoro-4''-(methylsulfonyl)- (9CI)
CAS Number:
175883-15-5
Molecular Formula:
C19H13F3O2S
Molecular Weight:
362.3655
IUPAC Name:
1,2-difluoro-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)benzene
InChI:
InChI=1S/C19H13F3O2S/c1-25(23,24)15-8-4-13(5-9-15)17-11-19(22)18(21)10-16(17)12-2-6-14(20)7-3-12/h2-11H,1H3
InChI Key:
HNFQHHNIJFTNOS-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)c1cc(F)c(cc1c1ccc(cc1)S(=O)(=O)C)F
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.059g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
362.366g/mol
Monoisotopic Mass:
362.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
Literature
| Title | Journal |
|---|---|
| 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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