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821806-27-3 | 4H-1,4-Benzothiazine-2-carbonitrile, 7-chloro-3-hydroxy-, 1,1-dioxide
CAS No: 821806-27-3 Catalog No: AG0056OZ MDL No:
Product Description
Catalog Number:
AG0056OZ
Chemical Name:
4H-1,4-Benzothiazine-2-carbonitrile, 7-chloro-3-hydroxy-, 1,1-dioxide
CAS Number:
821806-27-3
Molecular Formula:
C9H5ClN2O3S
Molecular Weight:
256.6656
IUPAC Name:
7-chloro-3-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile
InChI:
InChI=1S/C9H5ClN2O3S/c10-5-1-2-6-7(3-5)16(14,15)8(4-11)9(13)12-6/h1-3,12-13H
InChI Key:
QQVGTXLOJZPYDA-UHFFFAOYSA-N
SMILES:
N#CC1=C(O)Nc2c(S1(=O)=O)cc(cc2)Cl
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.971g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.66g/mol
Monoisotopic Mass:
255.971g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
98.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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