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150321-88-3 | Benzenesulfonic acid, 2,2'-(1,2-ethanediyl)bis[5-isothiocyanato-, disodium salt (9CI)
CAS No: 150321-88-3 Catalog No: AG001MIS MDL No:
Product Description
Catalog Number:
AG001MIS
Chemical Name:
Benzenesulfonic acid, 2,2'-(1,2-ethanediyl)bis[5-isothiocyanato-, disodium salt (9CI)
CAS Number:
150321-88-3
Molecular Formula:
C16H10N2Na2O6S4
Molecular Weight:
500.4999
IUPAC Name:
disodium;5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethyl]benzenesulfonate
InChI:
InChI=1S/C16H12N2O6S4.2Na/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;/h3-8H,1-2H2,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChI Key:
LCASYHGPTJKZKC-UHFFFAOYSA-L
SMILES:
S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])CCc1ccc(cc1S(=O)(=O)[O-])N=C=S.[Na+].[Na+]
Properties
Complexity:
752
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
499.922g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
500.484g/mol
Monoisotopic Mass:
499.922g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
220A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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