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66719-09-3 | Benzenesulfonic acid, ((6,7-dihydroxy-1-isoquinolinyl)methyl)dihydroxy-
CAS No: 66719-09-3 Catalog No: AG00H6T1 MDL No:
Product Description
Catalog Number:
AG00H6T1
Chemical Name:
Benzenesulfonic acid, ((6,7-dihydroxy-1-isoquinolinyl)methyl)dihydroxy-
CAS Number:
66719-09-3
Molecular Formula:
C16H13NO7S
Molecular Weight:
363.3419
IUPAC Name:
4-[(6,7-dihydroxyisoquinolin-1-yl)methyl]-2,3-dihydroxybenzenesulfonic acid
InChI:
InChI=1S/C16H13NO7S/c18-12-6-8-3-4-17-11(10(8)7-13(12)19)5-9-1-2-14(25(22,23)24)16(21)15(9)20/h1-4,6-7,18-21H,5H2,(H,22,23,24)
InChI Key:
TVSPDFYVNTUZMT-UHFFFAOYSA-N
SMILES:
Oc1c(ccc(c1O)S(=O)(=O)O)Cc1nccc2c1cc(O)c(c2)O
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.041g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
363.34g/mol
Monoisotopic Mass:
363.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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