Orange B free acid
Basic information
- CAS
732922-62-2- Standard SMILES
CCOC(=O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)O)c2ccccc12- InChIKey
CZKAWHARUCUKNT-UHFFFAOYSA-N- Molecular formula
- C22H18N4O9S2
- Average molar mass
- 546.5 g/mol
- Monoisotopic mass
- 546.05152051
Names & identifiers
- Preferred name
- Orange B free acid
- IUPAC
- 4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Names & synonyms
Orange B free acidC.I. Acid Orange 137 parent732922-62-213D01Z5SBPUNII-13D01Z5SBP1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-(2-(4-sulfo-1-naphthalenyl)diazenyl)-1-(4-sulfophenyl)-, 3-ethyl ester4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acidSCHEMBL5409984DTXSID0044286SCHEMBL23064855SCHEMBL23064857Q27894667
Show more names
4-{(E)-[5-(Ethoxycarbonyl)-3-oxo-2-(4-sulfophenyl)-2,3-dihydro-1H-pyrazol-4-yl]diazenyl}naphthalene-1-sulfonic acid
Database identifiers
- CAS
732922-62-2- PubChem CID
- 61786
- DTXSID
DTXSID0044286- UNII
- 13D01Z5SBP
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,170
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…