[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium

C27H23NOPS+ — CID 6912453

IUPAC[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
SMILESO=C(N/C(=C/S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22NOPS/c29-27(22-13-5-1-6-14-22)28-26(21-31)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H,(H-,28,29,31)/p+1/b26-21-
InChIKeyDIWINJOYVUPGTM-QLYXXIJNSA-O
MW440.53 g/mol
LogP5.14
Rot. Bonds6

About [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium

[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium (PubChem CID 6912453) has the molecular formula C27H23NOPS+ and a molecular weight of 440.53 g/mol. Its IUPAC name is [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
PubChem CID6912453
Molecular FormulaC27H23NOPS+
Molecular Weight440.53 g/mol
Exact Mass440.12
IUPAC Name[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
SMILESO=C(N/C(=C/S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22NOPS/c29-27(22-13-5-1-6-14-22)28-26(21-31)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H,(H-,28,29,31)/p+1/b26-21-
InChIKeyDIWINJOYVUPGTM-QLYXXIJNSA-O
XLogP5.14
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
CID 135443043
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
CID 71952488
[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
CID 3282028
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951271
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium?
The IUPAC name of [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium (CID 6912453) is [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium is O=C(N/C(=C/S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium?
The InChIKey is DIWINJOYVUPGTM-QLYXXIJNSA-O. The full InChI is InChI=1S/C27H22NOPS/c29-27(22-13-5-1-6-14-22)28-26(21-31)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H,(H-,28,29,31)/p+1/b26-21-.
What are the key properties of [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium?
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium has a molecular weight of 440.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium is sourced from PubChem (CID 6912453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).