3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium

C25H51O5PS — CID 161217318

IUPAC3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[O-].CCCCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H40P.C7H12O5S/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;1-6(2)7(8)12-4-3-5-13(9,10)11/h5-18H2,1-4H3;1,3-5H2,2H3,(H,9,10,11)/q+1;/p-1
InChIKeyUXAQHTQVBPTITJ-UHFFFAOYSA-M
MW494.72 g/mol
LogP7.03
Rot. Bonds19

About 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium

3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium (PubChem CID 161217318) has the molecular formula C25H51O5PS and a molecular weight of 494.72 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
PubChem CID161217318
Molecular FormulaC25H51O5PS
Molecular Weight494.72 g/mol
Exact Mass494.32
IUPAC Name3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[O-].CCCCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H40P.C7H12O5S/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;1-6(2)7(8)12-4-3-5-13(9,10)11/h5-18H2,1-4H3;1,3-5H2,2H3,(H,9,10,11)/q+1;/p-1
InChIKeyUXAQHTQVBPTITJ-UHFFFAOYSA-M
XLogP7.03
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
tributyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 20776618
tributyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanium iodide
CID 22119382
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium (CID 161217318) is 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium is C=C(C)C(=O)OCCCS(=O)(=O)[O-].CCCCCC[P+](CCCC)(CCCC)CCCC.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium?
The InChIKey is UXAQHTQVBPTITJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40P.C7H12O5S/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;1-6(2)7(8)12-4-3-5-13(9,10)11/h5-18H2,1-4H3;1,3-5H2,2H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium?
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium has a molecular weight of 494.72 g/mol, XLogP of 7.03, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium is sourced from PubChem (CID 161217318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).