4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid
Basic information
- CAS
27816-59-7- Standard SMILES
CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1- InChIKey
YJCCSLGGODRWKK-NSCUHMNNSA-N- Molecular formula
- C17H14N2O7S3
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 453.99631431
Overview
4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid is a stilbenoid.
Names & identifiers
- Preferred name
- 4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid
- IUPAC
- 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
Names & synonyms
SITSNSC3283874-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acidCHEMBL1162149CHEBI:343835-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acidNSC64969151023-76-8IADSNSC 328387SCHEMBL175934BDBM50608615
Show more names
LMPK13090016Q271160334-Isothiocyanato-4'-acetylamino-stilbine-2,2'-disulfonic acid5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]benzenesulfonic acid
Database identifiers
- CAS
27816-59-7- PubChem CID
- 5282250
- ChEMBL
CHEMBL1162149- ChEBI
CHEBI:34383- Nikkaji
- J444.183D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 883
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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