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Home > Fluorides > 139092-27-6
139092-27-6 | Benzene, 1-[(4-methoxyphenyl)ethynyl]-4-[(trifluoromethyl)sulfonyl]- (9CI)
CAS No: 139092-27-6 Catalog No: AG001A94 MDL No:
Product Description
Catalog Number:
AG001A94
Chemical Name:
Benzene, 1-[(4-methoxyphenyl)ethynyl]-4-[(trifluoromethyl)sulfonyl]- (9CI)
CAS Number:
139092-27-6
Molecular Formula:
C16H11F3O3S
Molecular Weight:
340.3169
IUPAC Name:
1-methoxy-4-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]benzene
InChI:
InChI=1S/C16H11F3O3S/c1-22-14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)23(20,21)16(17,18)19/h4-11H,1H3
InChI Key:
DEWHTIGLJOKUKY-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C#Cc1ccc(cc1)S(=O)(=O)C(F)(F)F
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.038g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.316g/mol
Monoisotopic Mass:
340.038g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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