[(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane

C23H24NO4PS — CID 165126876

IUPAC[(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane
SMILESCCOc1ccnc([C@H](C)OP(O)(=S)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C23H24NO4PS/c1-3-26-17-12-13-24-23(14-17)16(2)28-29(25,30)27-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,16,22H,3,15H2,1-2H3,(H,25,30)/t16-,29?/m0/s1
InChIKeyKWRJSLCCXRZJJV-NUZMYHNKSA-N
MW441.49 g/mol
LogP5.60
Rot. Bonds8

About [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane

[(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane (PubChem CID 165126876) has the molecular formula C23H24NO4PS and a molecular weight of 441.49 g/mol. Its IUPAC name is [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane
PubChem CID165126876
Molecular FormulaC23H24NO4PS
Molecular Weight441.49 g/mol
Exact Mass441.12
IUPAC Name[(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane
SMILESCCOc1ccnc([C@H](C)OP(O)(=S)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C23H24NO4PS/c1-3-26-17-12-13-24-23(14-17)16(2)28-29(25,30)27-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,16,22H,3,15H2,1-2H3,(H,25,30)/t16-,29?/m0/s1
InChIKeyKWRJSLCCXRZJJV-NUZMYHNKSA-N
XLogP5.60
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane (CID 165126876) is [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane is CCOc1ccnc([C@H](C)OP(O)(=S)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is KWRJSLCCXRZJJV-NUZMYHNKSA-N. The full InChI is InChI=1S/C23H24NO4PS/c1-3-26-17-12-13-24-23(14-17)16(2)28-29(25,30)27-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-14,16,22H,3,15H2,1-2H3,(H,25,30)/t16-,29?/m0/s1.
What are the key properties of [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane?
[(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 441.49 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 165126876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).