diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane

C10H14NO5PS — CID 991

IUPACdiethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyLCCNCVORNKJIRZ-UHFFFAOYSA-N
MW291.26 g/mol
LogP3.27
Rot. Bonds7

About diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane

diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane (PubChem CID 991) has the molecular formula C10H14NO5PS and a molecular weight of 291.26 g/mol. Its IUPAC name is diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namediethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
PubChem CID991
Molecular FormulaC10H14NO5PS
Molecular Weight291.26 g/mol
Exact Mass291.03
IUPAC Namediethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyLCCNCVORNKJIRZ-UHFFFAOYSA-N
XLogP3.27
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-Nitrophenol
CID 980
Paraoxon
CID 9395
Methyl Parathion
CID 4130
Fenitrothion
CID 31200
Ethyl p-nitrophenyl benzenethiophosphonate
CID 16421
Fenitrooxon
CID 16738
Chlorthion
CID 10372
Dicapthon
CID 17168
Paraoxon methyl
CID 13708
4-Nitrophenyl Phosphate
CID 378
Bis(p-nitrophenyl) phosphate
CID 255
p-nitrophenol sodium salt
CID 13214

Frequently Asked Questions

What is the IUPAC name of diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane?
The IUPAC name of diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane (CID 991) is diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane?
The canonical SMILES for diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane is CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane?
The InChIKey is LCCNCVORNKJIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3.
What are the key properties of diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane?
diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane has a molecular weight of 291.26 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).