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7248-71-7 | 2-(2-BROMOETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
CAS No: 7248-71-7 Catalog No: AG005H13 MDL No:MFCD03789713
Product Description
Catalog Number:
AG005H13
Chemical Name:
2-(2-BROMOETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
CAS Number:
7248-71-7
Molecular Formula:
C9H8BrNO3S
Molecular Weight:
290.1337
MDL Number:
MFCD03789713
IUPAC Name:
2-(2-bromoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
InChI:
InChI=1S/C9H8BrNO3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,5-6H2
InChI Key:
OMJAARPWSSQDRF-UHFFFAOYSA-N
SMILES:
BrCCN1C(=O)c2c(S1(=O)=O)cccc2
NSC Number:
49756
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.941g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
290.131g/mol
Monoisotopic Mass:
288.941g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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