[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium

C34H29NO3PS+ — CID 3282028

IUPAC[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
SMILESCc1ccc(S(=O)(=O)C=C(NC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H28NO3PS/c1-27-22-24-32(25-23-27)40(37,38)26-33(35-34(36)28-14-6-2-7-15-28)39(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-26H,1H3/p+1
InChIKeyRZQXGPWGGBIMPX-UHFFFAOYSA-O
MW562.65 g/mol
LogP5.99
Rot. Bonds8

About [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium

[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium (PubChem CID 3282028) has the molecular formula C34H29NO3PS+ and a molecular weight of 562.65 g/mol. Its IUPAC name is [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
PubChem CID3282028
Molecular FormulaC34H29NO3PS+
Molecular Weight562.65 g/mol
Exact Mass562.16
IUPAC Name[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
SMILESCc1ccc(S(=O)(=O)C=C(NC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H28NO3PS/c1-27-22-24-32(25-23-27)40(37,38)26-33(35-34(36)28-14-6-2-7-15-28)39(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-26H,1H3/p+1
InChIKeyRZQXGPWGGBIMPX-UHFFFAOYSA-O
XLogP5.99
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951271
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
CID 71952486
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
CID 71952488
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
N-[(E)-2-chloro-1-(4-methylphenyl)sulfonylethenyl]benzamide
CID 2134372
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium?
The IUPAC name of [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium (CID 3282028) is [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium.
What is the SMILES notation for [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium?
The canonical SMILES for [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium is Cc1ccc(S(=O)(=O)C=C(NC(=O)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium?
The InChIKey is RZQXGPWGGBIMPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H28NO3PS/c1-27-22-24-32(25-23-27)40(37,38)26-33(35-34(36)28-14-6-2-7-15-28)39(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-26H,1H3/p+1.
What are the key properties of [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium?
[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium has a molecular weight of 562.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium is sourced from PubChem (CID 3282028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).