trihexyl(3-sulfopropyl)phosphanium

C21H46O3PS+ — CID 122201887

IUPACtrihexyl(3-sulfopropyl)phosphanium
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C21H45O3PS/c1-4-7-10-13-17-25(18-14-11-8-5-2,19-15-12-9-6-3)20-16-21-26(22,23)24/h4-21H2,1-3H3/p+1
InChIKeyZUWIBGQVIIBCHF-UHFFFAOYSA-O
MW409.64 g/mol
LogP7.02
Rot. Bonds19

About trihexyl(3-sulfopropyl)phosphanium

trihexyl(3-sulfopropyl)phosphanium (PubChem CID 122201887) has the molecular formula C21H46O3PS+ and a molecular weight of 409.64 g/mol. Its IUPAC name is trihexyl(3-sulfopropyl)phosphanium.

Molecular Properties

Compound Nametrihexyl(3-sulfopropyl)phosphanium
PubChem CID122201887
Molecular FormulaC21H46O3PS+
Molecular Weight409.64 g/mol
Exact Mass409.29
IUPAC Nametrihexyl(3-sulfopropyl)phosphanium
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C21H45O3PS/c1-4-7-10-13-17-25(18-14-11-8-5-2,19-15-12-9-6-3)20-16-21-26(22,23)24/h4-21H2,1-3H3/p+1
InChIKeyZUWIBGQVIIBCHF-UHFFFAOYSA-O
XLogP7.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 57.02
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

decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
CID 87263567
CID 87263567
copper;dodecane-1-sulfonic acid
CID 87837218
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
tri(nonadecyl)-undecylphosphanium
CID 87808807
tri(heptadecyl)-pentadecylphosphanium
CID 87810198

Frequently Asked Questions

What is the IUPAC name of trihexyl(3-sulfopropyl)phosphanium?
The IUPAC name of trihexyl(3-sulfopropyl)phosphanium (CID 122201887) is trihexyl(3-sulfopropyl)phosphanium.
What is the SMILES notation for trihexyl(3-sulfopropyl)phosphanium?
The canonical SMILES for trihexyl(3-sulfopropyl)phosphanium is CCCCCC[P+](CCCCCC)(CCCCCC)CCCS(=O)(=O)O.
What is the InChIKey of trihexyl(3-sulfopropyl)phosphanium?
The InChIKey is ZUWIBGQVIIBCHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H45O3PS/c1-4-7-10-13-17-25(18-14-11-8-5-2,19-15-12-9-6-3)20-16-21-26(22,23)24/h4-21H2,1-3H3/p+1.
What are the key properties of trihexyl(3-sulfopropyl)phosphanium?
trihexyl(3-sulfopropyl)phosphanium has a molecular weight of 409.64 g/mol, XLogP of 7.02, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(3-sulfopropyl)phosphanium is sourced from PubChem (CID 122201887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).