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67000-34-4 | 1H-Pyrazole-1-ethanol, 3,5-dimethyl-, 4-methylbenzenesulfonate (ester)
CAS No: 67000-34-4 Catalog No: AG01FLUD MDL No:MFCD11500412
Product Description
Catalog Number:
AG01FLUD
Chemical Name:
1H-Pyrazole-1-ethanol, 3,5-dimethyl-, 4-methylbenzenesulfonate (ester)
CAS Number:
67000-34-4
Molecular Formula:
C14H18N2O3S
Molecular Weight:
294.3693
MDL Number:
MFCD11500412
IUPAC Name:
2-(3,5-dimethylpyrazol-1-yl)ethyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C14H18N2O3S/c1-11-4-6-14(7-5-11)20(17,18)19-9-8-16-13(3)10-12(2)15-16/h4-7,10H,8-9H2,1-3H3
InChI Key:
OTMCUVMOTJXGIY-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OCCn1nc(cc1C)C
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.104g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.369g/mol
Monoisotopic Mass:
294.104g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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