4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium

C37H47O6PS — CID 172719975

IUPAC4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
SMILESCCCCOc1ccc([PH+](c2ccc(OCCCC)cc2)c2ccc(OCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H39O3P.C7H8O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h10-21H,4-9,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyGJIUQGNDNXBVAO-UHFFFAOYSA-N
MW650.82 g/mol
LogP7.61
Rot. Bonds16

About 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium

4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium (PubChem CID 172719975) has the molecular formula C37H47O6PS and a molecular weight of 650.82 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
PubChem CID172719975
Molecular FormulaC37H47O6PS
Molecular Weight650.82 g/mol
Exact Mass650.28
IUPAC Name4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
SMILESCCCCOc1ccc([PH+](c2ccc(OCCCC)cc2)c2ccc(OCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H39O3P.C7H8O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h10-21H,4-9,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyGJIUQGNDNXBVAO-UHFFFAOYSA-N
XLogP7.61
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 139085512
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
CID 20595015
[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 158459807
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium?
The IUPAC name of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium (CID 172719975) is 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium?
The canonical SMILES for 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium is CCCCOc1ccc([PH+](c2ccc(OCCCC)cc2)c2ccc(OCCCC)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium?
The InChIKey is GJIUQGNDNXBVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O3P.C7H8O3S/c1-4-7-22-31-25-10-16-28(17-11-25)34(29-18-12-26(13-19-29)32-23-8-5-2)30-20-14-27(15-21-30)33-24-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h10-21H,4-9,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium?
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium has a molecular weight of 650.82 g/mol, XLogP of 7.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium is sourced from PubChem (CID 172719975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).