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80689-18-5 | 1,3-Dioxolo[4,5-f]benzothiazol-6(7H)-one
CAS No: 80689-18-5 Catalog No: AG0058PG MDL No:
Product Description
Catalog Number:
AG0058PG
Chemical Name:
1,3-Dioxolo[4,5-f]benzothiazol-6(7H)-one
CAS Number:
80689-18-5
Molecular Formula:
C8H5NO3S
Molecular Weight:
195.1952
IUPAC Name:
7H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-one
InChI:
InChI=1S/C8H5NO3S/c10-8-9-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2,(H,9,10)
InChI Key:
KSHPCWFBCVSBBV-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2c(s1)cc1c(c2)OCO1
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.999g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
195.192g/mol
Monoisotopic Mass:
194.999g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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