methanesulfonate;tributyl(hexadecyl)phosphanium

C29H63O3PS — CID 86070660

IUPACmethanesulfonate;tributyl(hexadecyl)phosphanium
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C28H60P.CH4O3S/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;1-5(2,3)4/h5-28H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNMIWQYQPBAGFHU-UHFFFAOYSA-M
MW522.86 g/mol
LogP10.05
Rot. Bonds24

About methanesulfonate;tributyl(hexadecyl)phosphanium

methanesulfonate;tributyl(hexadecyl)phosphanium (PubChem CID 86070660) has the molecular formula C29H63O3PS and a molecular weight of 522.86 g/mol. Its IUPAC name is methanesulfonate;tributyl(hexadecyl)phosphanium.

Molecular Properties

Compound Namemethanesulfonate;tributyl(hexadecyl)phosphanium
PubChem CID86070660
Molecular FormulaC29H63O3PS
Molecular Weight522.86 g/mol
Exact Mass522.42
IUPAC Namemethanesulfonate;tributyl(hexadecyl)phosphanium
SMILESCCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C28H60P.CH4O3S/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;1-5(2,3)4/h5-28H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNMIWQYQPBAGFHU-UHFFFAOYSA-M
XLogP10.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 510.05
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

methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
4-trioctylphosphaniumylbutane-1-sulfonate
CID 172738171
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788
butyl(triheptyl)phosphanium
CID 87777247
tributyl(tridecyl)phosphanium
CID 87194469
tributyl(icosyl)phosphanium
CID 23086982
azane;tributyl(hexadecyl)phosphanium
CID 172712894
dibutyl(didecyl)phosphanium chloride
CID 87777295
tributyl(tetradecyl)phosphanium;hydrochloride
CID 174356209
tributyl(pentadecyl)phosphanium bromide
CID 86639781

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;tributyl(hexadecyl)phosphanium?
The IUPAC name of methanesulfonate;tributyl(hexadecyl)phosphanium (CID 86070660) is methanesulfonate;tributyl(hexadecyl)phosphanium.
What is the SMILES notation for methanesulfonate;tributyl(hexadecyl)phosphanium?
The canonical SMILES for methanesulfonate;tributyl(hexadecyl)phosphanium is CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;tributyl(hexadecyl)phosphanium?
The InChIKey is NMIWQYQPBAGFHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60P.CH4O3S/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;1-5(2,3)4/h5-28H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;tributyl(hexadecyl)phosphanium?
methanesulfonate;tributyl(hexadecyl)phosphanium has a molecular weight of 522.86 g/mol, XLogP of 10.05, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;tributyl(hexadecyl)phosphanium is sourced from PubChem (CID 86070660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).