1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene

C11H16NO5PS — CID 156816877

IUPAC1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
SMILESCCOP(=O)(CSc1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C11H16NO5PS/c1-3-16-18(15,17-4-2)9-19-11-7-5-10(6-8-11)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyOQMKSMBFPRJEHE-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.91
Rot. Bonds8

About 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene

1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene (PubChem CID 156816877) has the molecular formula C11H16NO5PS and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
PubChem CID156816877
Molecular FormulaC11H16NO5PS
Molecular Weight305.29 g/mol
Exact Mass305.05
IUPAC Name1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
SMILESCCOP(=O)(CSc1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C11H16NO5PS/c1-3-16-18(15,17-4-2)9-19-11-7-5-10(6-8-11)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyOQMKSMBFPRJEHE-UHFFFAOYSA-N
XLogP3.91
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.91
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

1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 159973391
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
magnesium;carbanide;ethoxy(ethyl)phosphinic acid;1-[[ethoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;1-[ethyl(methyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
CID 157087386
1-butylsulfanyl-4-nitrobenzene
CID 12617397
ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid
CID 156816975
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
CID 141020327
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene?
The IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene (CID 156816877) is 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene is CCOP(=O)(CSc1ccc([N+](=O)[O-])cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene?
The InChIKey is OQMKSMBFPRJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5PS/c1-3-16-18(15,17-4-2)9-19-11-7-5-10(6-8-11)12(13)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene?
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene has a molecular weight of 305.29 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene is sourced from PubChem (CID 156816877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).