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142968-75-0 | 1,2-Benzisothiazole-2(3H)-heptaneperoxoic acid, 3-oxo-, 1,1-dioxide
CAS No: 142968-75-0 Catalog No: AG006X4C MDL No:
Product Description
Catalog Number:
AG006X4C
Chemical Name:
1,2-Benzisothiazole-2(3H)-heptaneperoxoic acid, 3-oxo-, 1,1-dioxide
CAS Number:
142968-75-0
Molecular Formula:
C14H17NO6S
Molecular Weight:
327.3529
IUPAC Name:
7-(1,1,3-trioxo-1,2-benzothiazol-2-yl)heptaneperoxoic acid
InChI:
InChI=1S/C14H17NO6S/c16-13(21-18)9-3-1-2-6-10-15-14(17)11-7-4-5-8-12(11)22(15,19)20/h4-5,7-8,18H,1-3,6,9-10H2
InChI Key:
CSAYPIHVXJSNTQ-UHFFFAOYSA-N
SMILES:
OOC(=O)CCCCCCN1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.078g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
327.351g/mol
Monoisotopic Mass:
327.078g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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