diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane

C16H29NO9P2S3 — CID 56842438

IUPACdiethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane
SMILESCCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1.CCS(=O)CCSP(=O)(OC)OC
InChIInChI=1S/C10H14NO5PS.C6H15O4PS2/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13;1-4-13(8)6-5-12-11(7,9-2)10-3/h5-8H,3-4H2,1-2H3;4-6H2,1-3H3
InChIKeyJDGKSBKLIRTROU-UHFFFAOYSA-N
MW537.56 g/mol
LogP5.16
Rot. Bonds14

About diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane

diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane (PubChem CID 56842438) has the molecular formula C16H29NO9P2S3 and a molecular weight of 537.56 g/mol. Its IUPAC name is diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane.

Molecular Properties

Compound Namediethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane
PubChem CID56842438
Molecular FormulaC16H29NO9P2S3
Molecular Weight537.56 g/mol
Exact Mass537.05
IUPAC Namediethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane
SMILESCCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1.CCS(=O)CCSP(=O)(OC)OC
InChIInChI=1S/C10H14NO5PS.C6H15O4PS2/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13;1-4-13(8)6-5-12-11(7,9-2)10-3/h5-8H,3-4H2,1-2H3;4-6H2,1-3H3
InChIKeyJDGKSBKLIRTROU-UHFFFAOYSA-N
XLogP5.16
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 23412936
1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
(4-nitrophenyl) phosphate
CID 4686862
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
1-[ethyl(2-fluoroethoxy)phosphoryl]oxy-4-nitrobenzene
CID 71579906
N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine
CID 100981089
carbonyl dichloride;1-[chloro(ethoxy)phosphoryl]oxyethane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;N-[ethoxy(isocyano)phosphoryl]-N-methylmethanamine;3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[fluoro(methyl)phosphoryl]oxypropane;1-[fluoro(propan-2-yloxy)phosphoryl]-2-methylpropane;thionyl dichloride
CID 157378034
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294

Frequently Asked Questions

What is the IUPAC name of diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane?
The IUPAC name of diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane (CID 56842438) is diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane.
What is the SMILES notation for diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane?
The canonical SMILES for diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane is CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1.CCS(=O)CCSP(=O)(OC)OC.
What is the InChIKey of diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane?
The InChIKey is JDGKSBKLIRTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5PS.C6H15O4PS2/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13;1-4-13(8)6-5-12-11(7,9-2)10-3/h5-8H,3-4H2,1-2H3;4-6H2,1-3H3.
What are the key properties of diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane?
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane has a molecular weight of 537.56 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane is sourced from PubChem (CID 56842438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).