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7399-87-3 | 3,2,1-benzoxathiazin-4(1h)-one 2,2-dioxide
CAS No: 7399-87-3 Catalog No: AG005IPS MDL No:
Product Description
Catalog Number:
AG005IPS
Chemical Name:
3,2,1-benzoxathiazin-4(1h)-one 2,2-dioxide
CAS Number:
7399-87-3
Molecular Formula:
C7H5NO4S
Molecular Weight:
199.1839
IUPAC Name:
2,2-dioxo-1H-3,2λ6,1-benzoxathiazin-4-one
InChI:
InChI=1S/C7H5NO4S/c9-7-5-3-1-2-4-6(5)8-13(10,11)12-7/h1-4,8H
InChI Key:
CIUBQXAPMJURJR-UHFFFAOYSA-N
SMILES:
O=C1OS(=O)(=O)Nc2c1cccc2
NSC Number:
57862
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.994g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
199.18g/mol
Monoisotopic Mass:
198.994g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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