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Home > Nitro Compounds > 917562-22-2
917562-22-2 | Dimethyl 2-(4-(methylsulfonyl)-2-nitrophenyl)malonate
CAS No: 917562-22-2 Catalog No: AG003PKV MDL No:MFCD09027268
Product Description
Catalog Number:
AG003PKV
Chemical Name:
Dimethyl 2-(4-(methylsulfonyl)-2-nitrophenyl)malonate
CAS Number:
917562-22-2
Molecular Formula:
C12H13NO8S
Molecular Weight:
331.2985
MDL Number:
MFCD09027268
IUPAC Name:
dimethyl 2-(4-methylsulfonyl-2-nitrophenyl)propanedioate
InChI:
InChI=1S/C12H13NO8S/c1-20-11(14)10(12(15)21-2)8-5-4-7(22(3,18)19)6-9(8)13(16)17/h4-6,10H,1-3H3
InChI Key:
COOGCONCEDRXES-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)C(=O)OC
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.036g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.295g/mol
Monoisotopic Mass:
331.036g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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