bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane

C20H14Cl4NO4PS2 — CID 88676625

IUPACbis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane
SMILESO=[N+]([O-])CC(SP(=S)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C20H14Cl4NO4PS2/c21-14-6-8-18(16(23)10-14)28-30(31,29-19-9-7-15(22)11-17(19)24)32-20(12-25(26)27)13-4-2-1-3-5-13/h1-11,20H,12H2
InChIKeyACYAZDQPUMLBDJ-UHFFFAOYSA-N
MW569.26 g/mol
LogP8.73
Rot. Bonds9

About bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane

bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88676625) has the molecular formula C20H14Cl4NO4PS2 and a molecular weight of 569.26 g/mol. Its IUPAC name is bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88676625
Molecular FormulaC20H14Cl4NO4PS2
Molecular Weight569.26 g/mol
Exact Mass566.89
IUPAC Namebis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane
SMILESO=[N+]([O-])CC(SP(=S)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C20H14Cl4NO4PS2/c21-14-6-8-18(16(23)10-14)28-30(31,29-19-9-7-15(22)11-17(19)24)32-20(12-25(26)27)13-4-2-1-3-5-13/h1-11,20H,12H2
InChIKeyACYAZDQPUMLBDJ-UHFFFAOYSA-N
XLogP8.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.26
LogP ≤ 58.73
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

[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
(2-nitro-1-pentylsulfanylethyl)benzene
CID 25207858
(2-nitro-1-phenylethyl)benzene
CID 11521460
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
2,4-dichloro-1-dimethylphosphoryloxybenzene
CID 20795526
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
CID 54590276
methoxy-(2-nitro-1-phenylethyl)-phenyl-sulfanylidene-λ5-phosphane
CID 134936191
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane (CID 88676625) is bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane is O=[N+]([O-])CC(SP(=S)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is ACYAZDQPUMLBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4NO4PS2/c21-14-6-8-18(16(23)10-14)28-30(31,29-19-9-7-15(22)11-17(19)24)32-20(12-25(26)27)13-4-2-1-3-5-13/h1-11,20H,12H2.
What are the key properties of bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane?
bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 569.26 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dichlorophenoxy)-(2-nitro-1-phenylethyl)sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88676625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).