4DS

4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid

Created:	2014-01-16
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

2D diagram of 4DS

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Chemical Component Summary
Name	4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
Systematic Name (OpenEye OEToolkits)	5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid
Formula	C₁₆ H₁₀ N₂ O₆ S₄
Molecular Weight	454.52
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=S)cc2S(=O)(=O)O
SMILES	CACTVS	3.385	O[S](=O)(=O)c1cc(ccc1C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1N=C=S)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S
Canonical SMILES	CACTVS	3.385	O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S
InChI	InChI	1.03	InChI=1S/C16H10N2O6S4/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)/b2-1+
InChIKey	InChI	1.03	YSCNMFDFYJUPEF-OWOJBTEDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1162148
PubChem	5281951
ChEMBL	CHEMBL1162148
ChEBI	CHEBI:36511, CHEBI:4286

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