(4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane

C12H15BrCl3O2PS — CID 54310290

IUPAC(4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane
SMILESCCCCOP(=S)(OCC(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrCl3O2PS/c1-2-3-8-17-19(20,18-9-12(14,15)16)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeySKJZSUMADFDPIX-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.59
Rot. Bonds7

About (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane

(4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane (PubChem CID 54310290) has the molecular formula C12H15BrCl3O2PS and a molecular weight of 440.55 g/mol. Its IUPAC name is (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane.

Molecular Properties

Compound Name(4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane
PubChem CID54310290
Molecular FormulaC12H15BrCl3O2PS
Molecular Weight440.55 g/mol
Exact Mass437.88
IUPAC Name(4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane
SMILESCCCCOP(=S)(OCC(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrCl3O2PS/c1-2-3-8-17-19(20,18-9-12(14,15)16)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeySKJZSUMADFDPIX-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 10968132
butoxy-chloro-phenyl-sulfanylidene-λ5-phosphane
CID 23412949
1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
CID 6424738
butoxy-pentyl-sulfanylidene-(2,2,2-tribromoethoxy)-λ5-phosphane
CID 54267046
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
(4-bromophenyl)-dichloro-sulfanylidene-λ5-phosphane
CID 23413529
butoxy-chloro-ethyl-sulfanylidene-λ5-phosphane
CID 23412944
[butoxy(fluoro)phosphoryl]benzene
CID 23235617
(4-bromophenyl)-butoxy-diethylsilane
CID 140744022
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
hexoxy-diphenyl-sulfanylidene-λ5-phosphane
CID 134935003
dibutoxy-sulfanyl-sulfanylidene-λ5-phosphane;iron
CID 161397250

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane?
The IUPAC name of (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane (CID 54310290) is (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane.
What is the SMILES notation for (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane?
The canonical SMILES for (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane is CCCCOP(=S)(OCC(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane?
The InChIKey is SKJZSUMADFDPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl3O2PS/c1-2-3-8-17-19(20,18-9-12(14,15)16)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane?
(4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane has a molecular weight of 440.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-butoxy-sulfanylidene-(2,2,2-trichloroethoxy)-λ5-phosphane is sourced from PubChem (CID 54310290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).