bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate

C11H17BrFO2P3S — CID 159368094

IUPACbis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate
SMILESCCc1c(F)cc(Br)cc1SCC(=O)OC.PPP
InChIInChI=1S/C11H12BrFO2S.H5P3/c1-3-8-9(13)4-7(12)5-10(8)16-6-11(14)15-2;1-3-2/h4-5H,3,6H2,1-2H3;3H,1-2H2
InChIKeyLJJPZHJWGRXBDE-UHFFFAOYSA-N
MW405.15 g/mol
LogP4.66
Rot. Bonds4

About bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate

bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate (PubChem CID 159368094) has the molecular formula C11H17BrFO2P3S and a molecular weight of 405.15 g/mol. Its IUPAC name is bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namebis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate
PubChem CID159368094
Molecular FormulaC11H17BrFO2P3S
Molecular Weight405.15 g/mol
Exact Mass403.93
IUPAC Namebis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate
SMILESCCc1c(F)cc(Br)cc1SCC(=O)OC.PPP
InChIInChI=1S/C11H12BrFO2S.H5P3/c1-3-8-9(13)4-7(12)5-10(8)16-6-11(14)15-2;1-3-2/h4-5H,3,6H2,1-2H3;3H,1-2H2
InChIKeyLJJPZHJWGRXBDE-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.15
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate?
The IUPAC name of bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate (CID 159368094) is bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate.
What is the SMILES notation for bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate?
The canonical SMILES for bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate is CCc1c(F)cc(Br)cc1SCC(=O)OC.PPP.
What is the InChIKey of bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate?
The InChIKey is LJJPZHJWGRXBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2S.H5P3/c1-3-8-9(13)4-7(12)5-10(8)16-6-11(14)15-2;1-3-2/h4-5H,3,6H2,1-2H3;3H,1-2H2.
What are the key properties of bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate?
bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate has a molecular weight of 405.15 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phosphanyl)phosphane;methyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 159368094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).