Basic information
- CAS
25739-63-3- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccccc1- InChIKey
OILFJMYLWASPJD-UHFFFAOYSA-N- Molecular formula
- C16H14N4O4S
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.07357611
Names & identifiers
- Preferred name
- p-(4,5-Dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl)benzenesulphonic acid
- IUPAC
- 4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid
Names & synonyms
25739-63-3p-(4,5-Dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl)benzenesulphonic acidUNII-Z3CN6SP8WSEINECS 247-223-1CHEMBL3305986DTXSID0047452SCHEMBL31222678OILFJMYLWASPJD-UHFFFAOYSA-NSTX106145AKOS040844356NS00082729SR-01000357062
Show more names
SR-01000357062-14-(3-methyl-5-oxo-4-phenyldiazenyl-4,5-dihydro-1h-pyrazol-1-yl)benzene-sulfonic acid4-[3-Methyl-5-oxo-4-(phenyldiazenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid4-{3-methyl-5-oxo-4-[(1E)-2-phenyldiazen-1-yl]-4H-pyrazol-1-yl}benzenesulfonic acid
Database identifiers
- CAS
25739-63-3- PubChem CID
- 61391
- DTXSID
DTXSID0047452- ChEMBL
CHEMBL3305986- EC Number
- 247-223-1
- Nikkaji
- J287.311G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 656
Experimental & physicochemical properties
Collision Cross Section199.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5047451]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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