2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium

C27H52O3PS+ — CID 174810947

IUPAC2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium
SMILESCCCC[P+](C)(CCCC)CCCC.CCCCc1cccc(S(=O)(=O)O)c1CCCC
InChIInChI=1S/C14H22O3S.C13H30P/c1-3-5-8-12-9-7-11-14(18(15,16)17)13(12)10-6-4-2;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h7,9,11H,3-6,8,10H2,1-2H3,(H,15,16,17);5-13H2,1-4H3/q;+1
InChIKeyFFGZVCDMIJVOTF-UHFFFAOYSA-N
MW487.75 g/mol
LogP8.65
Rot. Bonds16

About 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium

2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium (PubChem CID 174810947) has the molecular formula C27H52O3PS+ and a molecular weight of 487.75 g/mol. Its IUPAC name is 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium.

Molecular Properties

Compound Name2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium
PubChem CID174810947
Molecular FormulaC27H52O3PS+
Molecular Weight487.75 g/mol
Exact Mass487.34
IUPAC Name2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium
SMILESCCCC[P+](C)(CCCC)CCCC.CCCCc1cccc(S(=O)(=O)O)c1CCCC
InChIInChI=1S/C14H22O3S.C13H30P/c1-3-5-8-12-9-7-11-14(18(15,16)17)13(12)10-6-4-2;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h7,9,11H,3-6,8,10H2,1-2H3,(H,15,16,17);5-13H2,1-4H3/q;+1
InChIKeyFFGZVCDMIJVOTF-UHFFFAOYSA-N
XLogP8.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429
2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
CID 18512645
2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
CID 175204533
3-dodecyl-2-prop-2-enylbenzenesulfonic acid
CID 87064994
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium?
The IUPAC name of 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium (CID 174810947) is 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium.
What is the SMILES notation for 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium?
The canonical SMILES for 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium is CCCC[P+](C)(CCCC)CCCC.CCCCc1cccc(S(=O)(=O)O)c1CCCC.
What is the InChIKey of 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium?
The InChIKey is FFGZVCDMIJVOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.C13H30P/c1-3-5-8-12-9-7-11-14(18(15,16)17)13(12)10-6-4-2;1-5-8-11-14(4,12-9-6-2)13-10-7-3/h7,9,11H,3-6,8,10H2,1-2H3,(H,15,16,17);5-13H2,1-4H3/q;+1.
What are the key properties of 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium?
2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium has a molecular weight of 487.75 g/mol, XLogP of 8.65, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium is sourced from PubChem (CID 174810947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).