[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium

C31H28ClNO3PS+ — CID 71951269

IUPAC[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
SMILESCOC(=O)CSC(Cl)=C(NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27ClNO3PS/c1-23-18-20-24(21-19-23)30(35)33-31(29(32)38-22-28(34)36-2)37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,22H2,1-2H3/p+1
InChIKeyJZMAPEXAWCUUEI-UHFFFAOYSA-O
MW561.06 g/mol
LogP5.99
Rot. Bonds9

About [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium

[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium (PubChem CID 71951269) has the molecular formula C31H28ClNO3PS+ and a molecular weight of 561.06 g/mol. Its IUPAC name is [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
PubChem CID71951269
Molecular FormulaC31H28ClNO3PS+
Molecular Weight561.06 g/mol
Exact Mass560.12
IUPAC Name[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
SMILESCOC(=O)CSC(Cl)=C(NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27ClNO3PS/c1-23-18-20-24(21-19-23)30(35)33-31(29(32)38-22-28(34)36-2)37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,22H2,1-2H3/p+1
InChIKeyJZMAPEXAWCUUEI-UHFFFAOYSA-O
XLogP5.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
CID 126957753
[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951271
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227
[(E)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium
CID 11964770
[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
CID 71952486
methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate
CID 45142517
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448

Frequently Asked Questions

What is the IUPAC name of [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
The IUPAC name of [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium (CID 71951269) is [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium.
What is the SMILES notation for [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
The canonical SMILES for [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium is COC(=O)CSC(Cl)=C(NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
The InChIKey is JZMAPEXAWCUUEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27ClNO3PS/c1-23-18-20-24(21-19-23)30(35)33-31(29(32)38-22-28(34)36-2)37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,22H2,1-2H3/p+1.
What are the key properties of [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium has a molecular weight of 561.06 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium is sourced from PubChem (CID 71951269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).