prop-2-enyl hex-5-ene-3-sulfonate

C9H16O3S — CID 174840661

IUPACprop-2-enyl hex-5-ene-3-sulfonate
SMILESC=CCOS(=O)(=O)C(CC)CC=C
InChIInChI=1S/C9H16O3S/c1-4-7-9(6-3)13(10,11)12-8-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyRBJOJGZDTOFSNE-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.87
Rot. Bonds7

About prop-2-enyl hex-5-ene-3-sulfonate

prop-2-enyl hex-5-ene-3-sulfonate (PubChem CID 174840661) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is prop-2-enyl hex-5-ene-3-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl hex-5-ene-3-sulfonate
PubChem CID174840661
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameprop-2-enyl hex-5-ene-3-sulfonate
SMILESC=CCOS(=O)(=O)C(CC)CC=C
InChIInChI=1S/C9H16O3S/c1-4-7-9(6-3)13(10,11)12-8-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyRBJOJGZDTOFSNE-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl hex-5-ene-3-sulfonate?
The IUPAC name of prop-2-enyl hex-5-ene-3-sulfonate (CID 174840661) is prop-2-enyl hex-5-ene-3-sulfonate.
What is the SMILES notation for prop-2-enyl hex-5-ene-3-sulfonate?
The canonical SMILES for prop-2-enyl hex-5-ene-3-sulfonate is C=CCOS(=O)(=O)C(CC)CC=C.
What is the InChIKey of prop-2-enyl hex-5-ene-3-sulfonate?
The InChIKey is RBJOJGZDTOFSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-7-9(6-3)13(10,11)12-8-5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of prop-2-enyl hex-5-ene-3-sulfonate?
prop-2-enyl hex-5-ene-3-sulfonate has a molecular weight of 204.29 g/mol, XLogP of 1.87, 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-5-ene-3-sulfonate is sourced from PubChem (CID 174840661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).