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89542-69-8 | Benzothiazolium, 3-[[4-(aminosulfonyl)phenyl]methyl]-6-methyl-, bromide
CAS No: 89542-69-8 Catalog No: AG0040HK MDL No:
Product Description
Catalog Number:
AG0040HK
Chemical Name:
Benzothiazolium, 3-[[4-(aminosulfonyl)phenyl]methyl]-6-methyl-, bromide
CAS Number:
89542-69-8
Molecular Formula:
C15H15BrN2O2S2
Molecular Weight:
399.3258
IUPAC Name:
4-[(6-methyl-1,3-benzothiazol-3-ium-3-yl)methyl]benzenesulfonamide;bromide
InChI:
InChI=1S/C15H15N2O2S2.BrH/c1-11-2-7-14-15(8-11)20-10-17(14)9-12-3-5-13(6-4-12)21(16,18)19;/h2-8,10H,9H2,1H3,(H2,16,18,19);1H/q+1;/p-1
InChI Key:
LLSSZGSWBHSZLS-UHFFFAOYSA-M
SMILES:
Cc1ccc2c(c1)sc[n+]2Cc1ccc(cc1)S(=O)(=O)N.[Br-]
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.976g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.321g/mol
Monoisotopic Mass:
397.976g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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