ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane

C14H14NO4PS — CID 16421

IUPACethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
InChIKeyAIGRXSNSLVJMEA-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.65
Rot. Bonds6

About ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane

ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane (PubChem CID 16421) has the molecular formula C14H14NO4PS and a molecular weight of 323.31 g/mol. Its IUPAC name is ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Nameethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
PubChem CID16421
Molecular FormulaC14H14NO4PS
Molecular Weight323.31 g/mol
Exact Mass323.04
IUPAC Nameethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
InChIKeyAIGRXSNSLVJMEA-UHFFFAOYSA-N
XLogP3.65
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
The IUPAC name of ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane (CID 16421) is ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane is CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
The InChIKey is AIGRXSNSLVJMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3.
What are the key properties of ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane?
ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane has a molecular weight of 323.31 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 16421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).