SITS   

GtoPdb Ligand ID: 4314

Synonyms: 4'-isothiocyanostilbene-2,2'-disulphonic acid
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 199.05
Molecular weight 454
XLogP 2.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES S=C=Nc1ccc(c(c1)C=Cc1ccc(cc1S(=O)(=O)O)NC(=O)C)S(=O)(=O)O
Isomeric SMILES S=C=Nc1ccc(c(c1)/C=C/c1ccc(cc1S(=O)(=O)O)NC(=O)C)S(=O)(=O)O
InChI InChI=1S/C17H14N2O7S3/c1-11(20)19-15-5-4-12(17(9-15)29(24,25)26)2-3-13-8-14(18-10-27)6-7-16(13)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
InChI Key JPFIABFQSOJRGG-NSCUHMNNSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
Synonyms
4'-isothiocyanostilbene-2,2'-disulphonic acid
Database Links
CAS Registry No. 27816-59-7 (source: Scifinder)
GtoPdb PubChem SID 178101131
PubChem CID 5311433
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