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85409-61-6 | 3H-Pyrazol-3-one,2,4-dihydro-2-[5-[(2-hydroxyethyl)sulfonyl]-2-methoxyphenyl]-5-methyl-
CAS No: 85409-61-6 Catalog No: AG004T1L MDL No:
Product Description
Catalog Number:
AG004T1L
Chemical Name:
3H-Pyrazol-3-one,2,4-dihydro-2-[5-[(2-hydroxyethyl)sulfonyl]-2-methoxyphenyl]-5-methyl-
CAS Number:
85409-61-6
Molecular Formula:
C13H16N2O5S
Molecular Weight:
312.3415
IUPAC Name:
2-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-5-methyl-4H-pyrazol-3-one
InChI:
InChI=1S/C13H16N2O5S/c1-9-7-13(17)15(14-9)11-8-10(3-4-12(11)20-2)21(18,19)6-5-16/h3-4,8,16H,5-7H2,1-2H3
InChI Key:
RXRCCQQVBOVNFJ-UHFFFAOYSA-N
SMILES:
OCCS(=O)(=O)c1ccc(c(c1)N1N=C(CC1=O)C)OC
EC Number:
287-131-9
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.078g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.34g/mol
Monoisotopic Mass:
312.078g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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