tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane

C22H30O4P2S — CID 163886353

IUPACtert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane
SMILESCC(C)(C)S(OCCCCCC(OP=O)P=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H30O4P2S/c1-22(2,3)29(19-13-7-4-8-14-19,20-15-9-5-10-16-20)25-18-12-6-11-17-21(27-23)26-28-24/h4-5,7-10,13-16,21H,6,11-12,17-18H2,1-3H3
InChIKeyPXQSRGZQRIDALN-UHFFFAOYSA-N
MW452.49 g/mol
LogP8.04
Rot. Bonds12

About tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane

tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane (PubChem CID 163886353) has the molecular formula C22H30O4P2S and a molecular weight of 452.49 g/mol. Its IUPAC name is tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane
PubChem CID163886353
Molecular FormulaC22H30O4P2S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Nametert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane
SMILESCC(C)(C)S(OCCCCCC(OP=O)P=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H30O4P2S/c1-22(2,3)29(19-13-7-4-8-14-19,20-15-9-5-10-16-20)25-18-12-6-11-17-21(27-23)26-28-24/h4-5,7-10,13-16,21H,6,11-12,17-18H2,1-3H3
InChIKeyPXQSRGZQRIDALN-UHFFFAOYSA-N
XLogP8.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[Diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene
CID 10361683
[Fluoro(hexoxy)phosphoryl]oxy-triphenyl-lambda4-sulfane
CID 141038508
Lithium [diethoxyphosphoryl(phenyltellanyl)methyl]sulfanylbenzene
CID 134873342
[Diethoxyphosphoryl(phenyltellanyl)methyl]sulfanylbenzene
CID 134873343
(1-Diethoxyphosphorylcyclohexyl)sulfonylbenzene
CID 10713541
(1-Diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate
CID 11683306
[Ethoxy(ethylsulfanyl)phosphoryl]-ethyl-diphenyl-lambda4-sulfane
CID 18697534
1,1-Bis(diethoxyphosphoryl)but-3-enylsulfanylbenzene
CID 19842918
(1-Diethoxyphosphoryl-1-dimethoxyphosphoryl-2-methylpropyl)sulfanylbenzene
CID 53954110
1-[Bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene
CID 54111184
Methyl 6-(triphenyl-lambda4-sulfanyl)hexyl hydrogen phosphate
CID 117836122
6-(Triphenyl-lambda4-sulfanyl)hexyl hydrogen phosphate
CID 145578541

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane?
The IUPAC name of tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane (CID 163886353) is tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane.
What is the SMILES notation for tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane?
The canonical SMILES for tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane is CC(C)(C)S(OCCCCCC(OP=O)P=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane?
The InChIKey is PXQSRGZQRIDALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4P2S/c1-22(2,3)29(19-13-7-4-8-14-19,20-15-9-5-10-16-20)25-18-12-6-11-17-21(27-23)26-28-24/h4-5,7-10,13-16,21H,6,11-12,17-18H2,1-3H3.
What are the key properties of tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane?
tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane has a molecular weight of 452.49 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-(6-phosphoroso-6-phosphorosooxyhexoxy)-λ4-sulfane is sourced from PubChem (CID 163886353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).