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885-44-9 | 1H-Pyrazole-4-carboxaldehyde,5-chloro-3-methyl-1-(tetrahydro-1,1-dioxido-3-thienyl)-
CAS No: 885-44-9 Catalog No: AG008BTQ MDL No:MFCD05262939
Product Description
Catalog Number:
AG008BTQ
Chemical Name:
1H-Pyrazole-4-carboxaldehyde,5-chloro-3-methyl-1-(tetrahydro-1,1-dioxido-3-thienyl)-
CAS Number:
885-44-9
Molecular Formula:
C9H11ClN2O3S
Molecular Weight:
262.7132
MDL Number:
MFCD05262939
IUPAC Name:
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde
InChI:
InChI=1S/C9H11ClN2O3S/c1-6-8(4-13)9(10)12(11-6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3
InChI Key:
YKTNSBLXXKIXBS-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)nn(c1Cl)C1CCS(=O)(=O)C1
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.018g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
262.708g/mol
Monoisotopic Mass:
262.018g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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