(2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride

C23H18Cl3PS — CID 86633161

IUPAC(2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride
SMILESClc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)s1.[Cl-]
InChIInChI=1S/C23H18Cl2PS.ClH/c24-22-16-18(23(25)27-22)17-26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-16H,17H2;1H/q+1;/p-1
InChIKeyONPDFOFWERRRLR-UHFFFAOYSA-M
MW463.80 g/mol
LogP3.55
Rot. Bonds5

About (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride

(2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride (PubChem CID 86633161) has the molecular formula C23H18Cl3PS and a molecular weight of 463.80 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride
PubChem CID86633161
Molecular FormulaC23H18Cl3PS
Molecular Weight463.80 g/mol
Exact Mass461.99
IUPAC Name(2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride
SMILESClc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)s1.[Cl-]
InChIInChI=1S/C23H18Cl2PS.ClH/c24-22-16-18(23(25)27-22)17-26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-16H,17H2;1H/q+1;/p-1
InChIKeyONPDFOFWERRRLR-UHFFFAOYSA-M
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.80
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride?
The IUPAC name of (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride (CID 86633161) is (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride is Clc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)s1.[Cl-].
What is the InChIKey of (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride?
The InChIKey is ONPDFOFWERRRLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18Cl2PS.ClH/c24-22-16-18(23(25)27-22)17-26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-16H,17H2;1H/q+1;/p-1.
What are the key properties of (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride?
(2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride has a molecular weight of 463.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)methyl-triphenylphosphanium chloride is sourced from PubChem (CID 86633161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).