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116396-06-6 | Benzene, 1-isocyanato-4-[(2-phenylethyl)sulfonyl]-
CAS No: 116396-06-6 Catalog No: AG000CEL MDL No:
Product Description
Catalog Number:
AG000CEL
Chemical Name:
Benzene, 1-isocyanato-4-[(2-phenylethyl)sulfonyl]-
CAS Number:
116396-06-6
Molecular Formula:
C15H13NO3S
Molecular Weight:
287.3336
IUPAC Name:
1-isocyanato-4-(2-phenylethylsulfonyl)benzene
InChI:
InChI=1S/C15H13NO3S/c17-12-16-14-6-8-15(9-7-14)20(18,19)11-10-13-4-2-1-3-5-13/h1-9H,10-11H2
InChI Key:
GVEGHHTUCFZUPT-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)S(=O)(=O)CCc1ccccc1
Properties
Complexity:
434
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:
5
Topological Polar Surface Area:
72A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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