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97479-98-6 | Benzenesulfonothioic acid, S-(6-methyl-2-benzothiazolyl) ester
CAS No: 97479-98-6 Catalog No: AG005ZCK MDL No:
Product Description
Catalog Number:
AG005ZCK
Chemical Name:
Benzenesulfonothioic acid, S-(6-methyl-2-benzothiazolyl) ester
CAS Number:
97479-98-6
Molecular Formula:
C14H11NO2S3
Molecular Weight:
321.4376
IUPAC Name:
2-(benzenesulfonylsulfanyl)-6-methyl-1,3-benzothiazole
InChI:
InChI=1S/C14H11NO2S3/c1-10-7-8-12-13(9-10)18-14(15-12)19-20(16,17)11-5-3-2-4-6-11/h2-9H,1H3
InChI Key:
YSFWUDUBZTYGFY-UHFFFAOYSA-N
SMILES:
Cc1ccc2c(c1)sc(n2)SS(=O)(=O)c1ccccc1
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.995g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.427g/mol
Monoisotopic Mass:
320.995g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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