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119-17-5 | Benzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
CAS No: 119-17-5 Catalog No: AG000KX7 MDL No:MFCD00043811
Product Description
Catalog Number:
AG000KX7
Chemical Name:
Benzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
CAS Number:
119-17-5
Molecular Formula:
C10H10N2O4S
Molecular Weight:
254.2624
MDL Number:
MFCD00043811
IUPAC Name:
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
InChI:
InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
InChI Key:
VEMGKBUHUTYHHA-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)O
EC Number:
204-303-0
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.036g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.26g/mol
Monoisotopic Mass:
254.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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