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123534-30-5 | 2,1-Benzisoxazol-3(1H)-one, 1-[(4-methylphenyl)sulfonyl]-
CAS No: 123534-30-5 Catalog No: AG000KQP MDL No:
Product Description
Catalog Number:
AG000KQP
Chemical Name:
2,1-Benzisoxazol-3(1H)-one, 1-[(4-methylphenyl)sulfonyl]-
CAS Number:
123534-30-5
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
IUPAC Name:
1-(4-methylphenyl)sulfonyl-2,1-benzoxazol-3-one
InChI:
InChI=1S/C14H11NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-13-5-3-2-4-12(13)14(16)19-15/h2-9H,1H3
InChI Key:
FSXHNBGSSYKOKV-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)n1oc(=O)c2c1cccc2
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.041g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
289.305g/mol
Monoisotopic Mass:
289.041g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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