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31784-85-7 | ethane-1,2-disulfonic acid- 1,3-benzothiazole(1:2)
CAS No: 31784-85-7 Catalog No: AG007IG2 MDL No:
Product Description
Catalog Number:
AG007IG2
Chemical Name:
ethane-1,2-disulfonic acid- 1,3-benzothiazole(1:2)
CAS Number:
31784-85-7
Molecular Formula:
C16H16N2O6S4
Molecular Weight:
460.5680
IUPAC Name:
1,3-benzothiazole;ethane-1,2-disulfonic acid
InChI:
InChI=1S/2C7H5NS.C2H6O6S2/c2*1-2-4-7-6(3-1)8-5-9-7;3-9(4,5)1-2-10(6,7)8/h2*1-5H;1-2H2,(H,3,4,5)(H,6,7,8)
InChI Key:
WVUJZSRZJDNGTK-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)scn2.c1ccc2c(c1)scn2.OS(=O)(=O)CCS(=O)(=O)O
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.989g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
460.552g/mol
Monoisotopic Mass:
459.989g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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