prop-2-enyl hex-1-ene-1-sulfonate

C9H16O3S — CID 123553554

IUPACprop-2-enyl hex-1-ene-1-sulfonate
SMILESC=CCOS(=O)(=O)C=CCCCC
InChIInChI=1S/C9H16O3S/c1-3-5-6-7-9-13(10,11)12-8-4-2/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyJXQBRRHITFGMHV-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.22
Rot. Bonds7

About prop-2-enyl hex-1-ene-1-sulfonate

prop-2-enyl hex-1-ene-1-sulfonate (PubChem CID 123553554) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is prop-2-enyl hex-1-ene-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl hex-1-ene-1-sulfonate
PubChem CID123553554
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameprop-2-enyl hex-1-ene-1-sulfonate
SMILESC=CCOS(=O)(=O)C=CCCCC
InChIInChI=1S/C9H16O3S/c1-3-5-6-7-9-13(10,11)12-8-4-2/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyJXQBRRHITFGMHV-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.22
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 hex-1-ene-1-sulfonate?
The IUPAC name of prop-2-enyl hex-1-ene-1-sulfonate (CID 123553554) is prop-2-enyl hex-1-ene-1-sulfonate.
What is the SMILES notation for prop-2-enyl hex-1-ene-1-sulfonate?
The canonical SMILES for prop-2-enyl hex-1-ene-1-sulfonate is C=CCOS(=O)(=O)C=CCCCC.
What is the InChIKey of prop-2-enyl hex-1-ene-1-sulfonate?
The InChIKey is JXQBRRHITFGMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-5-6-7-9-13(10,11)12-8-4-2/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of prop-2-enyl hex-1-ene-1-sulfonate?
prop-2-enyl hex-1-ene-1-sulfonate has a molecular weight of 204.29 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl hex-1-ene-1-sulfonate is sourced from PubChem (CID 123553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).