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69028-52-0 diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;,2-d

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摘 要:69028-52-0 diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;,2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;,1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene,Canonical SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC.CNC(=O)CSP(=S)(O
[Synonyms]
69028-52-0
[Structure]
69028-52-0 diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;,2-d

[ Properties Computed from Structure]
Molecular Weight905.263562 [g/mol]
Molecular FormulaC31H46Cl3NO11P2S4
H-Bond Donor1
H-Bond Acceptor11
Rotatable Bond Count20
Tautomer Count2
Exact Mass903.04945
MonoIsotopic Mass903.04945
Topological Polar Surface Area137
Heavy Atom Count52
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count3

[ Descriptors Computed from Structure]
IUPAC Name: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;
2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
Canonical SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC.CNC(=O)CSP(=S)(OC)OC.COC1=CC=C(C=C1)C
(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl
InChI: InChI=1/C16H15Cl3O2.C10H19O6PS2.C5H12NO3PS2/c1-20-13-7-3-11(4-8-13)15(16
(17,18)19)12-5-9-14(21-2)10-6-12;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,
13-3)14-4;1-6-5(7)4-12-10(11,8-2)9-3/h3-10,15H,1-2H3;8H,5-7H2,1-4H3;4H2,
1-3H3,(H,6,7)/f/h;;6H

 
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