ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane

C18H22N2O8P2S2 — CID 23412936

IUPACethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(CCP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O8P2S2/c1-3-25-29(31,27-17-9-5-15(6-10-17)19(21)22)13-14-30(32,26-4-2)28-18-11-7-16(8-12-18)20(23)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeyGVRZWSKTHJNHSM-UHFFFAOYSA-N
MW520.46 g/mol
LogP5.65
Rot. Bonds13

About ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane

ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane (PubChem CID 23412936) has the molecular formula C18H22N2O8P2S2 and a molecular weight of 520.46 g/mol. Its IUPAC name is ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
PubChem CID23412936
Molecular FormulaC18H22N2O8P2S2
Molecular Weight520.46 g/mol
Exact Mass520.03
IUPAC Nameethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(CCP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O8P2S2/c1-3-25-29(31,27-17-9-5-15(6-10-17)19(21)22)13-14-30(32,26-4-2)28-18-11-7-16(8-12-18)20(23)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeyGVRZWSKTHJNHSM-UHFFFAOYSA-N
XLogP5.65
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
(4-nitrophenyl) phosphate
CID 4686862
1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
CID 24806191
1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane
CID 56842438
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CID 13048547
didecyl (4-nitrophenyl) phosphate
CID 71347067
1-[ethyl(2-fluoroethoxy)phosphoryl]oxy-4-nitrobenzene
CID 71579906
ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 138655609
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane (CID 23412936) is ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane is CCOP(=S)(CCP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is GVRZWSKTHJNHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O8P2S2/c1-3-25-29(31,27-17-9-5-15(6-10-17)19(21)22)13-14-30(32,26-4-2)28-18-11-7-16(8-12-18)20(23)24/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 520.46 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23412936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).