2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane

C16H17N2O8PS — CID 56842215

IUPAC2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
SMILESCCOCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N2O8PS/c1-2-23-11-12-24-27(28,25-15-7-3-13(4-8-15)17(19)20)26-16-9-5-14(6-10-16)18(21)22/h3-10H,2,11-12H2,1H3
InChIKeyLOZXTUHXDQHWTN-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.24
Rot. Bonds11

About 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane

2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane (PubChem CID 56842215) has the molecular formula C16H17N2O8PS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
PubChem CID56842215
Molecular FormulaC16H17N2O8PS
Molecular Weight428.36 g/mol
Exact Mass428.04
IUPAC Name2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
SMILESCCOCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N2O8PS/c1-2-23-11-12-24-27(28,25-15-7-3-13(4-8-15)17(19)20)26-16-9-5-14(6-10-16)18(21)22/h3-10H,2,11-12H2,1H3
InChIKeyLOZXTUHXDQHWTN-UHFFFAOYSA-N
XLogP4.24
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane (CID 56842215) is 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane is CCOCCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is LOZXTUHXDQHWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O8PS/c1-2-23-11-12-24-27(28,25-15-7-3-13(4-8-15)17(19)20)26-16-9-5-14(6-10-16)18(21)22/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane?
2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 428.36 g/mol, XLogP of 4.24, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethoxy-bis(4-nitrophenoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 56842215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).