2-hexylbenzenesulfonic acid;tetrabutylphosphanium

C28H54O3PS+ — CID 118451429

IUPAC2-hexylbenzenesulfonic acid;tetrabutylphosphanium
SMILESCCCCCCc1ccccc1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C12H18O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15/h5-16H2,1-4H3;6-7,9-10H,2-5,8H2,1H3,(H,13,14,15)/q+1;
InChIKeyZHTQTFPMOHHUNM-UHFFFAOYSA-N
MW501.78 g/mol
LogP9.26
Rot. Bonds18

About 2-hexylbenzenesulfonic acid;tetrabutylphosphanium

2-hexylbenzenesulfonic acid;tetrabutylphosphanium (PubChem CID 118451429) has the molecular formula C28H54O3PS+ and a molecular weight of 501.78 g/mol. Its IUPAC name is 2-hexylbenzenesulfonic acid;tetrabutylphosphanium.

Molecular Properties

Compound Name2-hexylbenzenesulfonic acid;tetrabutylphosphanium
PubChem CID118451429
Molecular FormulaC28H54O3PS+
Molecular Weight501.78 g/mol
Exact Mass501.35
IUPAC Name2-hexylbenzenesulfonic acid;tetrabutylphosphanium
SMILESCCCCCCc1ccccc1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C12H18O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15/h5-16H2,1-4H3;6-7,9-10H,2-5,8H2,1H3,(H,13,14,15)/q+1;
InChIKeyZHTQTFPMOHHUNM-UHFFFAOYSA-N
XLogP9.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.78
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
CID 18512645
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840

Frequently Asked Questions

What is the IUPAC name of 2-hexylbenzenesulfonic acid;tetrabutylphosphanium?
The IUPAC name of 2-hexylbenzenesulfonic acid;tetrabutylphosphanium (CID 118451429) is 2-hexylbenzenesulfonic acid;tetrabutylphosphanium.
What is the SMILES notation for 2-hexylbenzenesulfonic acid;tetrabutylphosphanium?
The canonical SMILES for 2-hexylbenzenesulfonic acid;tetrabutylphosphanium is CCCCCCc1ccccc1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-hexylbenzenesulfonic acid;tetrabutylphosphanium?
The InChIKey is ZHTQTFPMOHHUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C12H18O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15/h5-16H2,1-4H3;6-7,9-10H,2-5,8H2,1H3,(H,13,14,15)/q+1;.
What are the key properties of 2-hexylbenzenesulfonic acid;tetrabutylphosphanium?
2-hexylbenzenesulfonic acid;tetrabutylphosphanium has a molecular weight of 501.78 g/mol, XLogP of 9.26, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylbenzenesulfonic acid;tetrabutylphosphanium is sourced from PubChem (CID 118451429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).