butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate

C31H59O3PS — CID 87707894

IUPACbutyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCC[P+](CC)(CC)CC
InChIInChI=1S/C21H36O3S.C10H24P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)25(22,23)24;1-5-9-10-11(6-2,7-3)8-4/h15-16,18-19H,2-14,17H2,1H3,(H,22,23,24);5-10H2,1-4H3/q;+1/p-1
InChIKeyWHCRMVNHYRICBN-UHFFFAOYSA-M
MW542.85 g/mol
LogP10.09
Rot. Bonds21

About butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate

butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate (PubChem CID 87707894) has the molecular formula C31H59O3PS and a molecular weight of 542.85 g/mol. Its IUPAC name is butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate.

Molecular Properties

Compound Namebutyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate
PubChem CID87707894
Molecular FormulaC31H59O3PS
Molecular Weight542.85 g/mol
Exact Mass542.39
IUPAC Namebutyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCC[P+](CC)(CC)CC
InChIInChI=1S/C21H36O3S.C10H24P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)25(22,23)24;1-5-9-10-11(6-2,7-3)8-4/h15-16,18-19H,2-14,17H2,1H3,(H,22,23,24);5-10H2,1-4H3/q;+1/p-1
InChIKeyWHCRMVNHYRICBN-UHFFFAOYSA-M
XLogP10.09
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
antimony(3+);tris(2-dodecylbenzenesulfonate)
CID 23463604

Frequently Asked Questions

What is the IUPAC name of butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate?
The IUPAC name of butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate (CID 87707894) is butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate.
What is the SMILES notation for butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate?
The canonical SMILES for butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate is CCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCC[P+](CC)(CC)CC.
What is the InChIKey of butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate?
The InChIKey is WHCRMVNHYRICBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36O3S.C10H24P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)25(22,23)24;1-5-9-10-11(6-2,7-3)8-4/h15-16,18-19H,2-14,17H2,1H3,(H,22,23,24);5-10H2,1-4H3/q;+1/p-1.
What are the key properties of butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate?
butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate has a molecular weight of 542.85 g/mol, XLogP of 10.09, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate is sourced from PubChem (CID 87707894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).