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29083-17-8 | 1,2-Benzisothiazol-3(2H)-one, 5-methoxy-, 1,1-dioxide
CAS No: 29083-17-8 Catalog No: AG002XA2 MDL No:MFCD11111714
Product Description
Catalog Number:
AG002XA2
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 5-methoxy-, 1,1-dioxide
CAS Number:
29083-17-8
Molecular Formula:
C8H7NO4S
Molecular Weight:
213.2105
MDL Number:
MFCD11111714
IUPAC Name:
5-methoxy-1,1-dioxo-1,2-benzothiazol-3-one
InChI:
InChI=1S/C8H7NO4S/c1-13-5-2-3-7-6(4-5)8(10)9-14(7,11)12/h2-4H,1H3,(H,9,10)
InChI Key:
GBYZSABEBYQOOQ-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)C(=O)NS2(=O)=O
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:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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