4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene

C22H34N2O8P2S2 — CID 160819526

IUPAC4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene
SMILESCCP(=O)(CC)CS(=O)(=O)c1ccc(N)cc1.CCP(=O)(CC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16NO5PS.C11H18NO3PS/c1-3-18(15,4-2)9-19(16,17)11-7-5-10(6-8-11)12(13)14;1-3-16(13,4-2)9-17(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3;5-8H,3-4,9,12H2,1-2H3
InChIKeySFIUANMOYLDEJS-UHFFFAOYSA-N
MW580.60 g/mol
LogP5.13
Rot. Bonds11

About 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene

4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene (PubChem CID 160819526) has the molecular formula C22H34N2O8P2S2 and a molecular weight of 580.60 g/mol. Its IUPAC name is 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene.

Molecular Properties

Compound Name4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene
PubChem CID160819526
Molecular FormulaC22H34N2O8P2S2
Molecular Weight580.60 g/mol
Exact Mass580.12
IUPAC Name4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene
SMILESCCP(=O)(CC)CS(=O)(=O)c1ccc(N)cc1.CCP(=O)(CC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16NO5PS.C11H18NO3PS/c1-3-18(15,4-2)9-19(16,17)11-7-5-10(6-8-11)12(13)14;1-3-16(13,4-2)9-17(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3;5-8H,3-4,9,12H2,1-2H3
InChIKeySFIUANMOYLDEJS-UHFFFAOYSA-N
XLogP5.13
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methanamine;4-nitroaniline
CID 22708932
4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
CID 161105439
sodium;hydride;4-nitroaniline
CID 174897540
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
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
arsoric acid;tris(4-nitroaniline)
CID 175201940
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
4-nitroaniline;perchloric acid
CID 86177986
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365

Frequently Asked Questions

What is the IUPAC name of 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene?
The IUPAC name of 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene (CID 160819526) is 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene.
What is the SMILES notation for 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene?
The canonical SMILES for 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene is CCP(=O)(CC)CS(=O)(=O)c1ccc(N)cc1.CCP(=O)(CC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene?
The InChIKey is SFIUANMOYLDEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5PS.C11H18NO3PS/c1-3-18(15,4-2)9-19(16,17)11-7-5-10(6-8-11)12(13)14;1-3-16(13,4-2)9-17(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3;5-8H,3-4,9,12H2,1-2H3.
What are the key properties of 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene?
4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene has a molecular weight of 580.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylphosphorylmethylsulfonyl)aniline;1-(diethylphosphorylmethylsulfonyl)-4-nitrobenzene is sourced from PubChem (CID 160819526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).