4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane

C28H45O3PPdS — CID 22633800

IUPAC4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=C[CH2-].Cc1ccc(S(=O)(=O)[O-])cc1.[Pd+2]
InChIInChI=1S/C18H33P.C7H8O3S.C3H5.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h16-18H,1-15H2;2-5H,1H3,(H,8,9,10);3H,1-2H2;/q;;-1;+2/p-1
InChIKeyWRCAEDYWNPATEL-UHFFFAOYSA-M
MW599.13 g/mol
LogP8.37
Rot. Bonds4

About 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane

4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane (PubChem CID 22633800) has the molecular formula C28H45O3PPdS and a molecular weight of 599.13 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane.

Molecular Properties

Compound Name4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane
PubChem CID22633800
Molecular FormulaC28H45O3PPdS
Molecular Weight599.13 g/mol
Exact Mass598.19
IUPAC Name4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=C[CH2-].Cc1ccc(S(=O)(=O)[O-])cc1.[Pd+2]
InChIInChI=1S/C18H33P.C7H8O3S.C3H5.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h16-18H,1-15H2;2-5H,1H3,(H,8,9,10);3H,1-2H2;/q;;-1;+2/p-1
InChIKeyWRCAEDYWNPATEL-UHFFFAOYSA-M
XLogP8.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
CID 10876046
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate
CID 173182301
2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate
CID 22936757
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
cyclohexyl-methyl-(2-oxoheptyl)sulfanium;4-methylbenzenesulfonate
CID 18547611
cyclohexyl-methyl-(2-oxopentyl)sulfanium;4-methylbenzenesulfonate
CID 18547596

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane?
The IUPAC name of 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane (CID 22633800) is 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane.
What is the SMILES notation for 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane?
The canonical SMILES for 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=C[CH2-].Cc1ccc(S(=O)(=O)[O-])cc1.[Pd+2].
What is the InChIKey of 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane?
The InChIKey is WRCAEDYWNPATEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33P.C7H8O3S.C3H5.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-2-4-7(5-3-6)11(8,9)10;1-3-2;/h16-18H,1-15H2;2-5H,1H3,(H,8,9,10);3H,1-2H2;/q;;-1;+2/p-1.
What are the key properties of 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane?
4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane has a molecular weight of 599.13 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;palladium(2+);prop-1-ene;tricyclohexylphosphane is sourced from PubChem (CID 22633800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).