1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene

C14H14NO5PS — CID 141020327

IUPAC1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
SMILESCCOP(=O)(OSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14NO5PS/c1-2-19-21(18,20-22-14-6-4-3-5-7-14)13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
InChIKeyAOTGJXRFUINNCN-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.17
Rot. Bonds7

About 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene

1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene (PubChem CID 141020327) has the molecular formula C14H14NO5PS and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
PubChem CID141020327
Molecular FormulaC14H14NO5PS
Molecular Weight339.31 g/mol
Exact Mass339.03
IUPAC Name1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
SMILESCCOP(=O)(OSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14NO5PS/c1-2-19-21(18,20-22-14-6-4-3-5-7-14)13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
InChIKeyAOTGJXRFUINNCN-UHFFFAOYSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.17
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene?
The IUPAC name of 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene (CID 141020327) is 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene.
What is the SMILES notation for 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene?
The canonical SMILES for 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene is CCOP(=O)(OSc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene?
The InChIKey is AOTGJXRFUINNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO5PS/c1-2-19-21(18,20-22-14-6-4-3-5-7-14)13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3.
What are the key properties of 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene?
1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene has a molecular weight of 339.31 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene is sourced from PubChem (CID 141020327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).