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1020719-58-7 | Benzeneacetic acid, α,α-di(methyl-d3)-4-[4-[(methylsulfonyl)oxy]-1-butyn-1-yl]-, methyl ester
CAS No: 1020719-58-7 Catalog No: AG0006KI MDL No:
Product Description
Catalog Number:
AG0006KI
Chemical Name:
Benzeneacetic acid, α,α-di(methyl-d3)-4-[4-[(methylsulfonyl)oxy]-1-butyn-1-yl]-, methyl ester
CAS Number:
1020719-58-7
Molecular Formula:
C16H14D6O5S
Molecular Weight:
330.4290
IUPAC Name:
methyl 3,3,3-trideuterio-2-[4-(4-methylsulfonyloxybut-1-ynyl)phenyl]-2-(trideuteriomethyl)propanoate
InChI:
InChI=1S/C16H20O5S/c1-16(2,15(17)20-3)14-10-8-13(9-11-14)7-5-6-12-21-22(4,18)19/h8-11H,6,12H2,1-4H3/i1D3,2D3
InChI Key:
FJJVTPFUPQUZBM-WFGJKAKNSA-N
SMILES:
COC(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c1ccc(cc1)C#CCCOS(=O)(=O)C
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.141g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
6
Molecular Weight:
330.428g/mol
Monoisotopic Mass:
330.141g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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