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138534-54-0 | Benzonitrile, 4-[2-[[(4-methylphenyl)sulfonyl]oxy]-1-phenylethyl]-
CAS No: 138534-54-0 Catalog No: AG0019DX MDL No:
Product Description
Catalog Number:
AG0019DX
Chemical Name:
Benzonitrile, 4-[2-[[(4-methylphenyl)sulfonyl]oxy]-1-phenylethyl]-
CAS Number:
138534-54-0
Molecular Formula:
C22H19NO3S
Molecular Weight:
377.4562
IUPAC Name:
[2-(4-cyanophenyl)-2-phenylethyl] 4-methylbenzenesulfonate
InChI:
InChI=1S/C22H19NO3S/c1-17-7-13-21(14-8-17)27(24,25)26-16-22(19-5-3-2-4-6-19)20-11-9-18(15-23)10-12-20/h2-14,22H,16H2,1H3
InChI Key:
RRBHIFOEMOWFSE-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(c1ccccc1)COS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
377.109g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
377.458g/mol
Monoisotopic Mass:
377.109g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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