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6634-67-9 | 5-(1,3-BENZOTHIAZOL-2-YL)-2-METHOXYBENZENESULFONIC ACID
CAS No: 6634-67-9 Catalog No: AG006N9S MDL No:
Product Description
Catalog Number:
AG006N9S
Chemical Name:
5-(1,3-BENZOTHIAZOL-2-YL)-2-METHOXYBENZENESULFONIC ACID
CAS Number:
6634-67-9
Molecular Formula:
C14H11NO4S2
Molecular Weight:
321.3714
IUPAC Name:
5-(1,3-benzothiazol-2-yl)-2-methoxybenzenesulfonic acid
InChI:
InChI=1S/C14H11NO4S2/c1-19-11-7-6-9(8-13(11)21(16,17)18)14-15-10-4-2-3-5-12(10)20-14/h2-8H,1H3,(H,16,17,18)
InChI Key:
WJENXRHKDSZJIL-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1S(=O)(=O)O)c1nc2c(s1)cccc2
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.013g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.365g/mol
Monoisotopic Mass:
321.013g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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