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13947-20-1 | 1,2-Benzisothiazol-3(2H)-one, 2-(hydroxymethyl)-, 1,1-dioxide
CAS No: 13947-20-1 Catalog No: AG001B2Y MDL No:
Product Description
Catalog Number:
AG001B2Y
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-(hydroxymethyl)-, 1,1-dioxide
CAS Number:
13947-20-1
Molecular Formula:
C8H7NO4S
Molecular Weight:
213.2105
IUPAC Name:
2-(hydroxymethyl)-1,1-dioxo-1,2-benzothiazol-3-one
InChI:
InChI=1S/C8H7NO4S/c10-5-9-8(11)6-3-1-2-4-7(6)14(9,12)13/h1-4,10H,5H2
InChI Key:
PZWPTWZDBJUEMM-UHFFFAOYSA-N
SMILES:
OCN1C(=O)c2c(S1(=O)=O)cccc2
EC Number:
237-728-5
NSC Number:
75595
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:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Synthesis and antibacterial activity of 2,2'-dithiobis(benzamide) derivatives against Mycobacterium species. | Journal of medicinal chemistry 19851201 |
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