prop-2-enyl octane-1-sulfonate

C11H22O3S — CID 22600775

IUPACprop-2-enyl octane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCCCCCCC
InChIInChI=1S/C11H22O3S/c1-3-5-6-7-8-9-11-15(12,13)14-10-4-2/h4H,2-3,5-11H2,1H3
InChIKeyYNMBIWRSFGPMDI-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.88
Rot. Bonds10

About prop-2-enyl octane-1-sulfonate

prop-2-enyl octane-1-sulfonate (PubChem CID 22600775) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is prop-2-enyl octane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl octane-1-sulfonate
PubChem CID22600775
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Nameprop-2-enyl octane-1-sulfonate
SMILESC=CCOS(=O)(=O)CCCCCCCC
InChIInChI=1S/C11H22O3S/c1-3-5-6-7-8-9-11-15(12,13)14-10-4-2/h4H,2-3,5-11H2,1H3
InChIKeyYNMBIWRSFGPMDI-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.88
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl octane-1-sulfonate?
The IUPAC name of prop-2-enyl octane-1-sulfonate (CID 22600775) is prop-2-enyl octane-1-sulfonate.
What is the SMILES notation for prop-2-enyl octane-1-sulfonate?
The canonical SMILES for prop-2-enyl octane-1-sulfonate is C=CCOS(=O)(=O)CCCCCCCC.
What is the InChIKey of prop-2-enyl octane-1-sulfonate?
The InChIKey is YNMBIWRSFGPMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-5-6-7-8-9-11-15(12,13)14-10-4-2/h4H,2-3,5-11H2,1H3.
What are the key properties of prop-2-enyl octane-1-sulfonate?
prop-2-enyl octane-1-sulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl octane-1-sulfonate is sourced from PubChem (CID 22600775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).