diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate

C31H27O3PS2 — CID 162313495

IUPACdiphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc(Sc2ccc([PH+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H19PS.C7H8O3S/c1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)22-16-18-24(19-17-22)26-23-14-8-3-9-15-23;1-6-2-4-7(5-3-6)11(8,9)10/h1-19H;2-5H,1H3,(H,8,9,10)
InChIKeyYZQKFFNQRVJDRT-UHFFFAOYSA-N
MW542.66 g/mol
LogP6.23
Rot. Bonds6

About diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate

diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate (PubChem CID 162313495) has the molecular formula C31H27O3PS2 and a molecular weight of 542.66 g/mol. Its IUPAC name is diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namediphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
PubChem CID162313495
Molecular FormulaC31H27O3PS2
Molecular Weight542.66 g/mol
Exact Mass542.11
IUPAC Namediphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc(Sc2ccc([PH+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H19PS.C7H8O3S/c1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)22-16-18-24(19-17-22)26-23-14-8-3-9-15-23;1-6-2-4-7(5-3-6)11(8,9)10/h1-19H;2-5H,1H3,(H,8,9,10)
InChIKeyYZQKFFNQRVJDRT-UHFFFAOYSA-N
XLogP6.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
carbanide;(4-methylphenyl)-diphenylphosphanium;palladium
CID 164850480
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975

Frequently Asked Questions

What is the IUPAC name of diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate?
The IUPAC name of diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate (CID 162313495) is diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate.
What is the SMILES notation for diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate?
The canonical SMILES for diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc(Sc2ccc([PH+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate?
The InChIKey is YZQKFFNQRVJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19PS.C7H8O3S/c1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)22-16-18-24(19-17-22)26-23-14-8-3-9-15-23;1-6-2-4-7(5-3-6)11(8,9)10/h1-19H;2-5H,1H3,(H,8,9,10).
What are the key properties of diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate?
diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate has a molecular weight of 542.66 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate is sourced from PubChem (CID 162313495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).