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13920-98-4 | 2(3H)-Benzoxazolone, 5-(methylsulfonyl)-
CAS No: 13920-98-4 Catalog No: AG001AHI MDL No:MFCD02682984
Product Description
Catalog Number:
AG001AHI
Chemical Name:
2(3H)-Benzoxazolone, 5-(methylsulfonyl)-
CAS Number:
13920-98-4
Molecular Formula:
C8H7NO4S
Molecular Weight:
213.2105
MDL Number:
MFCD02682984
IUPAC Name:
5-methylsulfonyl-3H-1,3-benzoxazol-2-one
InChI:
InChI=1S/C8H7NO4S/c1-14(11,12)5-2-3-7-6(4-5)9-8(10)13-7/h2-4H,1H3,(H,9,10)
InChI Key:
QUKRTJQSGPLQKQ-UHFFFAOYSA-N
SMILES:
O=c1oc2c([nH]1)cc(cc2)S(=O)(=O)C
EC Number:
237-688-9
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
213.207g/mol
Monoisotopic Mass:
213.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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