Basic information
- CAS
68957-71-1- Standard SMILES
Cc1cc(S(=O)(=O)O)ccc1-n1[nH]c(C)c(N=Nc2cc(S(=O)(=O)O)ccc2C(=O)O)c1=O- InChIKey
CKYHLFDDWMUMHB-UHFFFAOYSA-N- Molecular formula
- C18H16N4O9S2
- Average molar mass
- 496.5 g/mol
- Monoisotopic mass
- 496.03587045
Names & identifiers
- Preferred name
- Acid Yellow 54 free acid
- IUPAC
- 2-[[5-methyl-2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
Names & synonyms
Acid Yellow 54 free acid2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID1thz2-(5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1h-pyrazol-4-ylazo)-4-sulfobenzoic acid326203-ASCHEMBL4316287SCHEMBL4995127BDBM22578DB03442NS00069871Q27094366
Show more names
2-(2-(4,5-DIHYDRO-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-4-SULFOBENZOIC ACID2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
Database identifiers
- CAS
68957-71-1- PubChem CID
- 24973
- UNII
- 83Y199VAOL
- Nikkaji
- J2.128.289H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 220 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 1,080
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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