2-dodecylbenzenesulfonic acid;tetrabutylphosphanium

C34H66O3PS+ — CID 18512645

IUPAC2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1
InChIKeyNJMIRMHNYQIHST-UHFFFAOYSA-N
MW585.94 g/mol
LogP11.60
Rot. Bonds24

About 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium

2-dodecylbenzenesulfonic acid;tetrabutylphosphanium (PubChem CID 18512645) has the molecular formula C34H66O3PS+ and a molecular weight of 585.94 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
PubChem CID18512645
Molecular FormulaC34H66O3PS+
Molecular Weight585.94 g/mol
Exact Mass585.45
IUPAC Name2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1
InChIKeyNJMIRMHNYQIHST-UHFFFAOYSA-N
XLogP11.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.94
LogP ≤ 511.60
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-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2-dodecylbenzenesulfonic acid;iron
CID 87235143
sodium 2-decylbenzenesulfonic acid
CID 23072893
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
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-dodecylbenzenesulfonic acid;tetrabutylphosphanium?
The IUPAC name of 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium (CID 18512645) is 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCCC[P+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium?
The InChIKey is NJMIRMHNYQIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1.
What are the key properties of 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium?
2-dodecylbenzenesulfonic acid;tetrabutylphosphanium has a molecular weight of 585.94 g/mol, XLogP of 11.60, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;tetrabutylphosphanium is sourced from PubChem (CID 18512645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).