(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate

C29H27ClNO5PS — CID 71952488

IUPAC(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
SMILESCCSC=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H26NOPS.ClHO4/c1-2-33-23-28(30-29(31)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;2-1(3,4)5/h3-23H,2H2,1H3;(H,2,3,4,5)
InChIKeyOLNNSYJOHZOMHL-UHFFFAOYSA-N
MW568.03 g/mol
LogP1.21
Rot. Bonds8

About (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate

(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate (PubChem CID 71952488) has the molecular formula C29H27ClNO5PS and a molecular weight of 568.03 g/mol. Its IUPAC name is (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
PubChem CID71952488
Molecular FormulaC29H27ClNO5PS
Molecular Weight568.03 g/mol
Exact Mass567.10
IUPAC Name(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
SMILESCCSC=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H26NOPS.ClHO4/c1-2-33-23-28(30-29(31)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;2-1(3,4)5/h3-23H,2H2,1H3;(H,2,3,4,5)
InChIKeyOLNNSYJOHZOMHL-UHFFFAOYSA-N
XLogP1.21
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.03
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443
[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
CID 71952486
[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951271
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
CID 126957753
[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
CID 3282028
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
CID 135443043
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372

Frequently Asked Questions

What is the IUPAC name of (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate?
The IUPAC name of (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate (CID 71952488) is (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate.
What is the SMILES notation for (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate?
The canonical SMILES for (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate is CCSC=C(NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate?
The InChIKey is OLNNSYJOHZOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NOPS.ClHO4/c1-2-33-23-28(30-29(31)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;2-1(3,4)5/h3-23H,2H2,1H3;(H,2,3,4,5).
What are the key properties of (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate?
(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate has a molecular weight of 568.03 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate is sourced from PubChem (CID 71952488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).