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20978-45-4 | Phosphonothioic acid, (1-methylethyl)-, O-ethyl O-(4-nitrophenyl) ester (9CI)
CAS No: 20978-45-4 Catalog No: AG002KED MDL No:
Product Description
Catalog Number:
AG002KED
Chemical Name:
Phosphonothioic acid, (1-methylethyl)-, O-ethyl O-(4-nitrophenyl) ester (9CI)
CAS Number:
20978-45-4
Molecular Formula:
C11H16NO4PS
Molecular Weight:
289.2878
IUPAC Name:
ethoxy-(4-nitrophenoxy)-propan-2-yl-sulfanylidene-λ5-phosphane
InChI:
InChI=1S/C11H16NO4PS/c1-4-15-17(18,9(2)3)16-11-7-5-10(6-8-11)12(13)14/h5-9H,4H2,1-3H3
InChI Key:
XPFMMGJWSBHHOD-UHFFFAOYSA-N
SMILES:
CCOP(=S)(C(C)C)Oc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.054g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
289.286g/mol
Monoisotopic Mass:
289.054g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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