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100431-23-0 | Acetic acid, 2-[(4-nitrophenyl)sulfinyl]-, 1,1-dimethylethyl ester
CAS No: 100431-23-0 Catalog No: AG0001ZR MDL No:
Product Description
Catalog Number:
AG0001ZR
Chemical Name:
Acetic acid, 2-[(4-nitrophenyl)sulfinyl]-, 1,1-dimethylethyl ester
CAS Number:
100431-23-0
Molecular Formula:
C12H15NO5S
Molecular Weight:
285.3162
IUPAC Name:
tert-butyl 2-(4-nitrophenyl)sulfinylacetate
InChI:
InChI=1S/C12H15NO5S/c1-12(2,3)18-11(14)8-19(17)10-6-4-9(5-7-10)13(15)16/h4-7H,8H2,1-3H3
InChI Key:
FEYCVHGGMOUVJK-UHFFFAOYSA-N
SMILES:
O=C(CS(=O)c1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.067g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.314g/mol
Monoisotopic Mass:
285.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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