(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid

C27H21Cl2NO4PS+ — CID 126959165

IUPAC(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C27H20ClNPS.ClHO4/c28-25-26(29-27(31-25)21-13-5-1-6-14-21)30(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;
InChIKeyHABGNPMVQNPCES-UHFFFAOYSA-N
MW557.42 g/mol
LogP1.96
Rot. Bonds5

About (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid

(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid (PubChem CID 126959165) has the molecular formula C27H21Cl2NO4PS+ and a molecular weight of 557.42 g/mol. Its IUPAC name is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid.

Molecular Properties

Compound Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid
PubChem CID126959165
Molecular FormulaC27H21Cl2NO4PS+
Molecular Weight557.42 g/mol
Exact Mass556.03
IUPAC Name(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid
SMILESClc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C27H20ClNPS.ClHO4/c28-25-26(29-27(31-25)21-13-5-1-6-14-21)30(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;
InChIKeyHABGNPMVQNPCES-UHFFFAOYSA-N
XLogP1.96
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid?
The IUPAC name of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid (CID 126959165) is (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid.
What is the SMILES notation for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid?
The canonical SMILES for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid is Clc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid?
The InChIKey is HABGNPMVQNPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNPS.ClHO4/c28-25-26(29-27(31-25)21-13-5-1-6-14-21)30(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;.
What are the key properties of (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid?
(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid has a molecular weight of 557.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;perchloric acid is sourced from PubChem (CID 126959165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).