prop-2-ene-1-sulfonate;trimethyl(octyl)azanium

C14H31NO3S — CID 88536949

IUPACprop-2-ene-1-sulfonate;trimethyl(octyl)azanium
SMILESC=CCS(=O)(=O)[O-].CCCCCCCC[N+](C)(C)C
InChIInChI=1S/C11H26N.C3H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-3-7(4,5)6/h5-11H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyTUNBDZLQBWZOEK-UHFFFAOYSA-M
MW293.47 g/mol
LogP2.77
Rot. Bonds9

About prop-2-ene-1-sulfonate;trimethyl(octyl)azanium

prop-2-ene-1-sulfonate;trimethyl(octyl)azanium (PubChem CID 88536949) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is prop-2-ene-1-sulfonate;trimethyl(octyl)azanium.

Molecular Properties

Compound Nameprop-2-ene-1-sulfonate;trimethyl(octyl)azanium
PubChem CID88536949
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC Nameprop-2-ene-1-sulfonate;trimethyl(octyl)azanium
SMILESC=CCS(=O)(=O)[O-].CCCCCCCC[N+](C)(C)C
InChIInChI=1S/C11H26N.C3H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-3-7(4,5)6/h5-11H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyTUNBDZLQBWZOEK-UHFFFAOYSA-M
XLogP2.77
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ene-1-sulfonate;trimethyl(octyl)azanium?
The IUPAC name of prop-2-ene-1-sulfonate;trimethyl(octyl)azanium (CID 88536949) is prop-2-ene-1-sulfonate;trimethyl(octyl)azanium.
What is the SMILES notation for prop-2-ene-1-sulfonate;trimethyl(octyl)azanium?
The canonical SMILES for prop-2-ene-1-sulfonate;trimethyl(octyl)azanium is C=CCS(=O)(=O)[O-].CCCCCCCC[N+](C)(C)C.
What is the InChIKey of prop-2-ene-1-sulfonate;trimethyl(octyl)azanium?
The InChIKey is TUNBDZLQBWZOEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26N.C3H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-3-7(4,5)6/h5-11H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of prop-2-ene-1-sulfonate;trimethyl(octyl)azanium?
prop-2-ene-1-sulfonate;trimethyl(octyl)azanium has a molecular weight of 293.47 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ene-1-sulfonate;trimethyl(octyl)azanium is sourced from PubChem (CID 88536949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).