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20158-91-2 | 1,2-Benzisothiazol-3(2H)-one, 2-(3-oxobutyl)-, 1,1-dioxide
CAS No: 20158-91-2 Catalog No: AG002DHW MDL No:
Product Description
Catalog Number:
AG002DHW
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-(3-oxobutyl)-, 1,1-dioxide
CAS Number:
20158-91-2
Molecular Formula:
C11H11NO4S
Molecular Weight:
253.2743
IUPAC Name:
1,1-dioxo-2-(3-oxobutyl)-1,2-benzothiazol-3-one
InChI:
InChI=1S/C11H11NO4S/c1-8(13)6-7-12-11(14)9-4-2-3-5-10(9)17(12,15)16/h2-5H,6-7H2,1H3
InChI Key:
DVQFDFPDBVVMQC-UHFFFAOYSA-N
SMILES:
CC(=O)CCN1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.041g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.272g/mol
Monoisotopic Mass:
253.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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