[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid

C29H27Cl2NO5PS+ — CID 126957753

IUPAC[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
SMILESCCS/C(Cl)=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C29H25ClNOPS.ClHO4/c1-2-34-27(30)29(31-28(32)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;2-1(3,4)5/h3-22H,2H2,1H3;(H,2,3,4,5)/p+1/b29-27+;
InChIKeyLHKYTRONFHMQIP-HEKQOYCRSA-O
MW603.48 g/mol
LogP2.40
Rot. Bonds8

About [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid

[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid (PubChem CID 126957753) has the molecular formula C29H27Cl2NO5PS+ and a molecular weight of 603.48 g/mol. Its IUPAC name is [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid.

Molecular Properties

Compound Name[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
PubChem CID126957753
Molecular FormulaC29H27Cl2NO5PS+
Molecular Weight603.48 g/mol
Exact Mass602.07
IUPAC Name[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
SMILESCCS/C(Cl)=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C29H25ClNOPS.ClHO4/c1-2-34-27(30)29(31-28(32)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;2-1(3,4)5/h3-22H,2H2,1H3;(H,2,3,4,5)/p+1/b29-27+;
InChIKeyLHKYTRONFHMQIP-HEKQOYCRSA-O
XLogP2.40
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium;perchloric acid
CID 126958406
[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951269
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
CID 71952488
[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
CID 45048396
[(Z)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
CID 90489741
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(E)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium
CID 11964770
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid?
The IUPAC name of [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid (CID 126957753) is [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid.
What is the SMILES notation for [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid?
The canonical SMILES for [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid is CCS/C(Cl)=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid?
The InChIKey is LHKYTRONFHMQIP-HEKQOYCRSA-O. The full InChI is InChI=1S/C29H25ClNOPS.ClHO4/c1-2-34-27(30)29(31-28(32)23-15-7-3-8-16-23)33(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;2-1(3,4)5/h3-22H,2H2,1H3;(H,2,3,4,5)/p+1/b29-27+;.
What are the key properties of [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid?
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid has a molecular weight of 603.48 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid is sourced from PubChem (CID 126957753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).