diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane

C18H27Cl5OSn — CID 163360610

IUPACdiethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane
SMILESCCCCCCCC[Sn](CC)(CC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H17.C6HCl5O.2C2H5.Sn/c1-3-5-7-8-6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;2*1-2;/h1,3-8H2,2H3;12H;2*1H2,2H3;/q;;;;+1/p-1
InChIKeySPAQUOFUGHXYJW-UHFFFAOYSA-M
MW555.39 g/mol
LogP9.68
Rot. Bonds11

About diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane

diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane (PubChem CID 163360610) has the molecular formula C18H27Cl5OSn and a molecular weight of 555.39 g/mol. Its IUPAC name is diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane.

Molecular Properties

Compound Namediethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane
PubChem CID163360610
Molecular FormulaC18H27Cl5OSn
Molecular Weight555.39 g/mol
Exact Mass553.95
IUPAC Namediethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane
SMILESCCCCCCCC[Sn](CC)(CC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H17.C6HCl5O.2C2H5.Sn/c1-3-5-7-8-6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;2*1-2;/h1,3-8H2,2H3;12H;2*1H2,2H3;/q;;;;+1/p-1
InChIKeySPAQUOFUGHXYJW-UHFFFAOYSA-M
XLogP9.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.39
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
diethyl-hexoxy-octylstannane
CID 149251797
tri(nonyl)-tri(nonyl)stannyloxystannane
CID 23295113
dibutyl-[dibutyl(dodecyl)stannyl]oxy-dodecylstannane
CID 18432072
dibutyl-ethyl-heptoxystannane
CID 87371470
dibutyl-ethyl-nonoxystannane
CID 87372414
trioctyl(pentoxy)stannane
CID 87643879
[ethyl(dipentyl)stannyl] acetate
CID 119025994
methoxymethane;undecane
CID 174775722
decane;ruthenium
CID 160818595
chloro(triheptyl)stannane
CID 154146685
dichloro(dioctadecyl)stannane
CID 2753364

Frequently Asked Questions

What is the IUPAC name of diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane?
The IUPAC name of diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane (CID 163360610) is diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane.
What is the SMILES notation for diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane?
The canonical SMILES for diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane is CCCCCCCC[Sn](CC)(CC)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane?
The InChIKey is SPAQUOFUGHXYJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17.C6HCl5O.2C2H5.Sn/c1-3-5-7-8-6-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;2*1-2;/h1,3-8H2,2H3;12H;2*1H2,2H3;/q;;;;+1/p-1.
What are the key properties of diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane?
diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane has a molecular weight of 555.39 g/mol, XLogP of 9.68, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-octyl-(2,3,4,5,6-pentachlorophenoxy)stannane is sourced from PubChem (CID 163360610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).