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113648-12-7 | 1H-Pyrazole, 4,5-dihydro-5,5-dimethyl-4-methylene-3-(phenylsulfonyl)-
CAS No: 113648-12-7 Catalog No: AG00098B MDL No:
Product Description
Catalog Number:
AG00098B
Chemical Name:
1H-Pyrazole, 4,5-dihydro-5,5-dimethyl-4-methylene-3-(phenylsulfonyl)-
CAS Number:
113648-12-7
Molecular Formula:
C12H14N2O2S
Molecular Weight:
250.3168
IUPAC Name:
3-(benzenesulfonyl)-5,5-dimethyl-4-methylidene-1H-pyrazole
InChI:
InChI=1S/C12H14N2O2S/c1-9-11(13-14-12(9,2)3)17(15,16)10-7-5-4-6-8-10/h4-8,14H,1H2,2-3H3
InChI Key:
KZTAAJRMMGQQKX-UHFFFAOYSA-N
SMILES:
C=C1C(=NNC1(C)C)S(=O)(=O)c1ccccc1
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.078g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.316g/mol
Monoisotopic Mass:
250.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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