1-diethoxyphosphorylsulfanyl-4-nitrobenzene

C10H14NO5PS — CID 3032440

IUPAC1-diethoxyphosphorylsulfanyl-4-nitrobenzene
SMILESCCOP(=O)(OCC)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14NO5PS/c1-3-15-17(14,16-4-2)18-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyDSVCXDBXXBVSEB-UHFFFAOYSA-N
MW291.26 g/mol
LogP3.87
Rot. Bonds7

About 1-diethoxyphosphorylsulfanyl-4-nitrobenzene

1-diethoxyphosphorylsulfanyl-4-nitrobenzene (PubChem CID 3032440) has the molecular formula C10H14NO5PS and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-diethoxyphosphorylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-diethoxyphosphorylsulfanyl-4-nitrobenzene
PubChem CID3032440
Molecular FormulaC10H14NO5PS
Molecular Weight291.26 g/mol
Exact Mass291.03
IUPAC Name1-diethoxyphosphorylsulfanyl-4-nitrobenzene
SMILESCCOP(=O)(OCC)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14NO5PS/c1-3-15-17(14,16-4-2)18-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyDSVCXDBXXBVSEB-UHFFFAOYSA-N
XLogP3.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.87
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-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
4-diethoxyphosphorylsulfanylaniline
CID 102108061
1-bromo-4-diethoxyphosphorylsulfanylbenzene
CID 102108060
2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid
CID 102409072
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
CID 141020327
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-diethoxyphosphorylsulfanyl-4-nitrobenzene (CID 3032440) is 1-diethoxyphosphorylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-diethoxyphosphorylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-diethoxyphosphorylsulfanyl-4-nitrobenzene is CCOP(=O)(OCC)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-diethoxyphosphorylsulfanyl-4-nitrobenzene?
The InChIKey is DSVCXDBXXBVSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5PS/c1-3-15-17(14,16-4-2)18-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphorylsulfanyl-4-nitrobenzene?
1-diethoxyphosphorylsulfanyl-4-nitrobenzene has a molecular weight of 291.26 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 3032440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).