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306935-17-1 | 5-Quinolinesulfonic acid, 8-mercapto-, hydrate (2:1)
CAS No: 306935-17-1 Catalog No: AG0030UZ MDL No:
Product Description
Catalog Number:
AG0030UZ
Chemical Name:
5-Quinolinesulfonic acid, 8-mercapto-, hydrate (2:1)
CAS Number:
306935-17-1
Molecular Formula:
C18H16N2O7S4
Molecular Weight:
500.5888
IUPAC Name:
8-sulfanylquinoline-5-sulfonic acid;hydrate
InChI:
InChI=1S/2C9H7NO3S2.H2O/c2*11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9;/h2*1-5,14H,(H,11,12,13);1H2
InChI Key:
CAGLZCAHEGZUEP-UHFFFAOYSA-N
SMILES:
Sc1ccc(c2c1nccc2)S(=O)(=O)O.Sc1ccc(c2c1nccc2)S(=O)(=O)O.O
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
499.984g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
500.573g/mol
Monoisotopic Mass:
499.984g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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