2-ethylhexyl prop-2-ene-1-sulfonate

C11H22O3S — CID 175550499

IUPAC2-ethylhexyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(CC)CCCC
InChIInChI=1S/C11H22O3S/c1-4-7-8-11(6-3)10-14-15(12,13)9-5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyCKMQTUQGHWXTCA-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.74
Rot. Bonds9

About 2-ethylhexyl prop-2-ene-1-sulfonate

2-ethylhexyl prop-2-ene-1-sulfonate (PubChem CID 175550499) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-ethylhexyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2-ethylhexyl prop-2-ene-1-sulfonate
PubChem CID175550499
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name2-ethylhexyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(CC)CCCC
InChIInChI=1S/C11H22O3S/c1-4-7-8-11(6-3)10-14-15(12,13)9-5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyCKMQTUQGHWXTCA-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
2-ethylhexyl methyl sulfate
CID 87904798
CID 162032643
CID 162032643
3-(prop-2-enoxymethyl)heptane
CID 3530837
lithium;carbanide;pentyl prop-2-ene-1-sulfonate
CID 174547804
2-ethylhexyl 1-aminoethanesulfonate
CID 174411439
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
(3S)-3-(ethenylsulfonylmethyl)heptane
CID 7046547
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
(4S)-4-ethyloct-1-ene
CID 129373406
[(2S)-2-ethylhexoxy]-[(2R)-2-ethylhexoxy]-oxophosphanium
CID 93476742

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl prop-2-ene-1-sulfonate?
The IUPAC name of 2-ethylhexyl prop-2-ene-1-sulfonate (CID 175550499) is 2-ethylhexyl prop-2-ene-1-sulfonate.
What is the SMILES notation for 2-ethylhexyl prop-2-ene-1-sulfonate?
The canonical SMILES for 2-ethylhexyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl prop-2-ene-1-sulfonate?
The InChIKey is CKMQTUQGHWXTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-7-8-11(6-3)10-14-15(12,13)9-5-2/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of 2-ethylhexyl prop-2-ene-1-sulfonate?
2-ethylhexyl prop-2-ene-1-sulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 175550499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).