Benzoic acid, 2-(2-(4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)diazenyl)-4-sulfo-
Basic information
- CAS
68957-71-1- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1N=Nc1cc(S(=O)(=O)O)ccc1C(=O)O- InChIKey
IWRNXXGBYMSDNZ-UHFFFAOYSA-N- Molecular formula
- C18H16N4O9S2
- Average molar mass
- 496.5 g/mol
- Monoisotopic mass
- 496.03587045
Names & identifiers
- Preferred name
- Benzoic acid, 2-(2-(4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)diazenyl)-4-sulfo-
- IUPAC
- 2-[[3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
Names & synonyms
DTXSID10887607Benzoic acid, 2-(2-(4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)diazenyl)-4-sulfo-Benzoic acid, 2-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfo-RefChem:199772DTXCID70102689668957-71-1Benzoic acid, 2-((4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)azo)-4-sulfo-Benzoic acid, 2-[[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-4-sulfo-UNII-83Y199VAOL2-((4,5-Dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)azo)-4-sulfobenzoic acidIWRNXXGBYMSDNZ-UHFFFAOYSA-N2-[[3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
Show more names
2-{[3-Methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 220 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 1,060
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfo-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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