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40506-05-6 | 1,1-DIOXO-2-(2-OXO-PROPYL)-1,2-DIHYDRO-1LAMBDA*6*-BENZO[D]ISOTHIAZOL-3-ONE
CAS No: 40506-05-6 Catalog No: AG00CJ7M MDL No:MFCD00129977
Product Description
Catalog Number:
AG00CJ7M
Chemical Name:
1,1-DIOXO-2-(2-OXO-PROPYL)-1,2-DIHYDRO-1LAMBDA*6*-BENZO[D]ISOTHIAZOL-3-ONE
CAS Number:
40506-05-6
Molecular Formula:
C10H9NO4S
Molecular Weight:
239.2478
MDL Number:
MFCD00129977
IUPAC Name:
1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
InChI:
InChI=1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3
InChI Key:
FIKYUYWVOVLHRS-UHFFFAOYSA-N
SMILES:
CC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.025g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.245g/mol
Monoisotopic Mass:
239.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| N-acetonylsaccharin. | Acta crystallographica. Section E, Structure reports online 20090901 |
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