118-07-0
3-METHYL-4-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID
Name3-METHYL-4-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID
1Identification
【Name】
3-METHYL-4-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID
【CAS】
【MDL】
MFCD00044051
【English Synonyms】
【Formula】
C11 H12 N2 O4 S
【MolWeight】
268.292
【Inchi】
InChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-5H,6H2,1-2H3,(H,15,16,17)
【InChIKey】
InChIKey=AJPUJTAMBSRTEG-UHFFFAOYSA-N
【SMILES】
Cc1cc(ccc1N2C(=O)CC(=N2)C)S(=O)(=O)O
【MOL File】
3-METHYL-4-(3-METHYL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:6
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-METHYL-4-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)BENZENESULFONIC ACID.cml