[2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane

C21H15ClFN2O2PS — CID 67488165

IUPAC[2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane
SMILESO=S(=O)(P)c1c(-c2ccc(Cl)cc2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C21H15ClFN2O2PS/c22-16-5-1-15(2-6-16)20-21(29(26,27)28)18(13-9-11-24-12-10-13)19(25-20)14-3-7-17(23)8-4-14/h1-12,25H,28H2
InChIKeySLOVCJHLMYANAH-UHFFFAOYSA-N
MW444.86 g/mol
LogP5.77
Rot. Bonds4

About [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane

[2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane (PubChem CID 67488165) has the molecular formula C21H15ClFN2O2PS and a molecular weight of 444.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane
PubChem CID67488165
Molecular FormulaC21H15ClFN2O2PS
Molecular Weight444.86 g/mol
Exact Mass444.03
IUPAC Name[2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane
SMILESO=S(=O)(P)c1c(-c2ccc(Cl)cc2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C21H15ClFN2O2PS/c22-16-5-1-15(2-6-16)20-21(29(26,27)28)18(13-9-11-24-12-10-13)19(25-20)14-3-7-17(23)8-4-14/h1-12,25H,28H2
InChIKeySLOVCJHLMYANAH-UHFFFAOYSA-N
XLogP5.77
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.86
LogP ≤ 55.77
H-Bond Donors ≤ 51
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 [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane?
The IUPAC name of [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane (CID 67488165) is [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane.
What is the SMILES notation for [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane?
The canonical SMILES for [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane is O=S(=O)(P)c1c(-c2ccc(Cl)cc2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane?
The InChIKey is SLOVCJHLMYANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN2O2PS/c22-16-5-1-15(2-6-16)20-21(29(26,27)28)18(13-9-11-24-12-10-13)19(25-20)14-3-7-17(23)8-4-14/h1-12,25H,28H2.
What are the key properties of [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane?
[2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane has a molecular weight of 444.86 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]sulfonylphosphane is sourced from PubChem (CID 67488165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).