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89661-24-5 | 3(2H)-Isoxazolone, 5-[(methylsulfonyl)methyl]-
CAS No: 89661-24-5 Catalog No: AG0043U7 MDL No:
Product Description
Catalog Number:
AG0043U7
Chemical Name:
3(2H)-Isoxazolone, 5-[(methylsulfonyl)methyl]-
CAS Number:
89661-24-5
Molecular Formula:
C5H7NO4S
Molecular Weight:
177.1784
IUPAC Name:
5-(methylsulfonylmethyl)-1,2-oxazol-3-one
InChI:
InChI=1S/C5H7NO4S/c1-11(8,9)3-4-2-5(7)6-10-4/h2H,3H2,1H3,(H,6,7)
InChI Key:
VNNAVOAOHZPEFL-UHFFFAOYSA-N
SMILES:
O=c1[nH]oc(c1)CS(=O)(=O)C
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.01g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
177.174g/mol
Monoisotopic Mass:
177.01g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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