4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene

C26H42N2O12P2S2 — CID 161105439

IUPAC4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
SMILESCCOP(=O)(OCC)C(C)(C)S(=O)(=O)c1ccc(N)cc1.CCOP(=O)(OCC)C(C)(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20NO7PS.C13H22NO5PS/c1-5-20-22(17,21-6-2)13(3,4)23(18,19)12-9-7-11(8-10-12)14(15)16;1-5-18-20(15,19-6-2)13(3,4)21(16,17)12-9-7-11(14)8-10-12/h7-10H,5-6H2,1-4H3;7-10H,5-6,14H2,1-4H3
InChIKeyUIZHUIBIFPOTLJ-UHFFFAOYSA-N
MW700.71 g/mol
LogP6.42
Rot. Bonds15

About 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene

4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene (PubChem CID 161105439) has the molecular formula C26H42N2O12P2S2 and a molecular weight of 700.71 g/mol. Its IUPAC name is 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene.

Molecular Properties

Compound Name4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
PubChem CID161105439
Molecular FormulaC26H42N2O12P2S2
Molecular Weight700.71 g/mol
Exact Mass700.17
IUPAC Name4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
SMILESCCOP(=O)(OCC)C(C)(C)S(=O)(=O)c1ccc(N)cc1.CCOP(=O)(OCC)C(C)(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20NO7PS.C13H22NO5PS/c1-5-20-22(17,21-6-2)13(3,4)23(18,19)12-9-7-11(8-10-12)14(15)16;1-5-18-20(15,19-6-2)13(3,4)21(16,17)12-9-7-11(14)8-10-12/h7-10H,5-6H2,1-4H3;7-10H,5-6,14H2,1-4H3
InChIKeyUIZHUIBIFPOTLJ-UHFFFAOYSA-N
XLogP6.42
TPSA208.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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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Related Compounds

4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene
CID 160819526
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
CID 10807370
methanamine;4-nitroaniline
CID 22708932
tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium
CID 134839720
sodium;hydride;4-nitroaniline
CID 174897540
(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
CID 102443395
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 163672209
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294

Frequently Asked Questions

What is the IUPAC name of 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene?
The IUPAC name of 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene (CID 161105439) is 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene.
What is the SMILES notation for 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene?
The canonical SMILES for 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene is CCOP(=O)(OCC)C(C)(C)S(=O)(=O)c1ccc(N)cc1.CCOP(=O)(OCC)C(C)(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene?
The InChIKey is UIZHUIBIFPOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO7PS.C13H22NO5PS/c1-5-20-22(17,21-6-2)13(3,4)23(18,19)12-9-7-11(8-10-12)14(15)16;1-5-18-20(15,19-6-2)13(3,4)21(16,17)12-9-7-11(14)8-10-12/h7-10H,5-6H2,1-4H3;7-10H,5-6,14H2,1-4H3.
What are the key properties of 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene?
4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene has a molecular weight of 700.71 g/mol, XLogP of 6.42, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene is sourced from PubChem (CID 161105439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).