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100063-59-0 | Benzenesulfonic acid, 2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-5-methyl-, calcium salt (1:?)
CAS No: 100063-59-0 Catalog No: AG0000T9 MDL No:
Product Description
Catalog Number:
AG0000T9
Chemical Name:
Benzenesulfonic acid, 2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-5-methyl-, calcium salt (1:?)
CAS Number:
100063-59-0
Molecular Formula:
C17H13CaN2O4S
Molecular Weight:
381.4391
IUPAC Name:
calcium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate
InChI:
InChI=1S/2C17H14N2O4S.Ca/c2*1-11-6-8-14(16(10-11)24(21,22)23)18-19-17-13-5-3-2-4-12(13)7-9-15(17)20;/h2*2-10,20H,1H3,(H,21,22,23);/q;;+2/p-2
InChI Key:
BRZKDJGNKDVJLB-UHFFFAOYSA-L
SMILES:
Cc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1cccc2.[Ca+]
EC Number:
309-123-7
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
722.082g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
722.8g/mol
Monoisotopic Mass:
722.082g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
221A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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