benzylsulfanylmethyl(triphenyl)phosphanium chloride

C26H24ClPS — CID 21324840

IUPACbenzylsulfanylmethyl(triphenyl)phosphanium chloride
SMILES[Cl-].c1ccc(CSC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24PS.ClH/c1-5-13-23(14-6-1)21-28-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKeyFAJNYJPWOSEPGT-UHFFFAOYSA-M
MW434.97 g/mol
LogP2.88
Rot. Bonds7

About benzylsulfanylmethyl(triphenyl)phosphanium chloride

benzylsulfanylmethyl(triphenyl)phosphanium chloride (PubChem CID 21324840) has the molecular formula C26H24ClPS and a molecular weight of 434.97 g/mol. Its IUPAC name is benzylsulfanylmethyl(triphenyl)phosphanium chloride.

Molecular Properties

Compound Namebenzylsulfanylmethyl(triphenyl)phosphanium chloride
PubChem CID21324840
Molecular FormulaC26H24ClPS
Molecular Weight434.97 g/mol
Exact Mass434.10
IUPAC Namebenzylsulfanylmethyl(triphenyl)phosphanium chloride
SMILES[Cl-].c1ccc(CSC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24PS.ClH/c1-5-13-23(14-6-1)21-28-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKeyFAJNYJPWOSEPGT-UHFFFAOYSA-M
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzyltriphenylphosphonium chloride
CID 70671
Benzyltriphenylphosphonium bromide
CID 2734970
Triphenyl(3-phenylpropyl)phosphonium bromide
CID 500003
Cinnamyltriphenylphosphonium bromide
CID 6364658
Phosphonium, triphenyl(3-phenyl-2-propen-1-yl)-, chloride (1:1)
CID 6436301
Sulfide, benzyl trityl
CID 245019
2,5-Diphenyl-1,4-dithiin
CID 245172
Triphenyl(phenylmethyl)phosphonium
CID 70672
Phosphorane, triphenyl(phenylmethylene)-
CID 140127
Phosphonium, triphenyl(phenylmethyl)-, iodide (1:1)
CID 197735
1,1',1''-[(Ethylsulfanyl)methanetriyl]tribenzene
CID 238259
((((Benzylthio)(diphenyl)methyl)thio)methyl)benzene
CID 245020

Frequently Asked Questions

What is the IUPAC name of benzylsulfanylmethyl(triphenyl)phosphanium chloride?
The IUPAC name of benzylsulfanylmethyl(triphenyl)phosphanium chloride (CID 21324840) is benzylsulfanylmethyl(triphenyl)phosphanium chloride.
What is the SMILES notation for benzylsulfanylmethyl(triphenyl)phosphanium chloride?
The canonical SMILES for benzylsulfanylmethyl(triphenyl)phosphanium chloride is [Cl-].c1ccc(CSC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzylsulfanylmethyl(triphenyl)phosphanium chloride?
The InChIKey is FAJNYJPWOSEPGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24PS.ClH/c1-5-13-23(14-6-1)21-28-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1.
What are the key properties of benzylsulfanylmethyl(triphenyl)phosphanium chloride?
benzylsulfanylmethyl(triphenyl)phosphanium chloride has a molecular weight of 434.97 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylmethyl(triphenyl)phosphanium chloride is sourced from PubChem (CID 21324840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).