7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium

C51H108O3PS+ — CID 175821307

IUPAC7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCC(CCCCCC)(CCCCCC)S(=O)(=O)O.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C32H68P.C19H40O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-4-7-10-13-16-19(23(20,21)22,17-14-11-8-5-2)18-15-12-9-6-3/h5-32H2,1-4H3;4-18H2,1-3H3,(H,20,21,22)/q+1;
InChIKeyYATOAUPNGVNUAC-UHFFFAOYSA-N
MW832.46 g/mol
LogP18.97
Rot. Bonds44

About 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium

7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium (PubChem CID 175821307) has the molecular formula C51H108O3PS+ and a molecular weight of 832.46 g/mol. Its IUPAC name is 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium.

Molecular Properties

Compound Name7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium
PubChem CID175821307
Molecular FormulaC51H108O3PS+
Molecular Weight832.46 g/mol
Exact Mass831.78
IUPAC Name7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCC(CCCCCC)(CCCCCC)S(=O)(=O)O.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C32H68P.C19H40O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-4-7-10-13-16-19(23(20,21)22,17-14-11-8-5-2)18-15-12-9-6-3/h5-32H2,1-4H3;4-18H2,1-3H3,(H,20,21,22)/q+1;
InChIKeyYATOAUPNGVNUAC-UHFFFAOYSA-N
XLogP18.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.46
LogP ≤ 518.97
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

21-undecyltritetracontane-21-sulfonic acid
CID 175161908
trihexyl(3-sulfopropyl)phosphanium
CID 122201887
tri(heptadecyl)-pentadecylphosphanium
CID 87810198
tri(nonadecyl)-undecylphosphanium
CID 87808807
heptyl-tri(tetradecyl)phosphanium
CID 87807444
tri(nonyl)-octylphosphanium
CID 87811687
heptyl-tri(undecyl)phosphanium
CID 87895668
dodecyl-tri(tetradecyl)phosphanium
CID 87807387
dihexyl(dioctyl)phosphanium
CID 87323731
tridodecyl(heptyl)phosphanium
CID 87810947
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
CID 158334391
trioctyl(undecyl)phosphanium
CID 87776674

Frequently Asked Questions

What is the IUPAC name of 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium?
The IUPAC name of 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium (CID 175821307) is 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium.
What is the SMILES notation for 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium?
The canonical SMILES for 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium is CCCCCCC(CCCCCC)(CCCCCC)S(=O)(=O)O.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium?
The InChIKey is YATOAUPNGVNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68P.C19H40O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-4-7-10-13-16-19(23(20,21)22,17-14-11-8-5-2)18-15-12-9-6-3/h5-32H2,1-4H3;4-18H2,1-3H3,(H,20,21,22)/q+1;.
What are the key properties of 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium?
7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium has a molecular weight of 832.46 g/mol, XLogP of 18.97, 44 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyltridecane-7-sulfonic acid;trihexyl(tetradecyl)phosphanium is sourced from PubChem (CID 175821307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).