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28695-60-5 | Benzeneacetonitrile, α-[[(4-methylphenyl)sulfonyl]oxy]-
CAS No: 28695-60-5 Catalog No: AG002W4U MDL No:
Product Description
Catalog Number:
AG002W4U
Chemical Name:
Benzeneacetonitrile, α-[[(4-methylphenyl)sulfonyl]oxy]-
CAS Number:
28695-60-5
Molecular Formula:
C15H13NO3S
Molecular Weight:
287.3336
IUPAC Name:
[cyano(phenyl)methyl] 4-methylbenzenesulfonate
InChI:
InChI=1S/C15H13NO3S/c1-12-7-9-14(10-8-12)20(17,18)19-15(11-16)13-5-3-2-4-6-13/h2-10,15H,1H3
InChI Key:
DZMINCYFARNSAZ-UHFFFAOYSA-N
SMILES:
N#CC(c1ccccc1)OS(=O)(=O)c1ccc(cc1)C
NSC Number:
142321
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.062g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.333g/mol
Monoisotopic Mass:
287.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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