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139326-51-5 | Acetic acid, 2-[(2-nitrophenyl)sulfonyl]-, 1-methylethyl ester
CAS No: 139326-51-5 Catalog No: AG001AQQ MDL No:
Product Description
Catalog Number:
AG001AQQ
Chemical Name:
Acetic acid, 2-[(2-nitrophenyl)sulfonyl]-, 1-methylethyl ester
CAS Number:
139326-51-5
Molecular Formula:
C11H13NO6S
Molecular Weight:
287.2890
IUPAC Name:
propan-2-yl 2-(2-nitrophenyl)sulfonylacetate
InChI:
InChI=1S/C11H13NO6S/c1-8(2)18-11(13)7-19(16,17)10-6-4-3-5-9(10)12(14)15/h3-6,8H,7H2,1-2H3
InChI Key:
MZPGECUKILUQTA-UHFFFAOYSA-N
SMILES:
CC(OC(=O)CS(=O)(=O)c1ccccc1[N+](=O)[O-])C
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.286g/mol
Monoisotopic Mass:
287.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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