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207233-90-7 | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato-, sodium salt, hydrate (1:2:?)
CAS No: 207233-90-7 Catalog No: AG002IWZ MDL No:
Product Description
Catalog Number:
AG002IWZ
Chemical Name:
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato-, sodium salt, hydrate (1:2:?)
CAS Number:
207233-90-7
Molecular Formula:
C16H10N2Na2O7S4
Molecular Weight:
516.4993
IUPAC Name:
disodium;5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate;hydrate
InChI:
InChI=1S/C16H10N2O6S4.2Na.H2O/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;;;/h1-8H,(H,19,20,21)(H,22,23,24);;;1H2/q;2*+1;/p-2/b2-1+;;;
InChI Key:
ADLZNNLHYLRUDW-YOTINIEPSA-L
SMILES:
S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N=C=S.O.[Na+].[Na+]
Properties
Complexity:
792
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
515.917g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
516.483g/mol
Monoisotopic Mass:
515.917g/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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