ethyl 2-hydroxyhex-5-ene-3-sulfonate

C8H16O4S — CID 87445002

IUPACethyl 2-hydroxyhex-5-ene-3-sulfonate
SMILESC=CCC(C(C)O)S(=O)(=O)OCC
InChIInChI=1S/C8H16O4S/c1-4-6-8(7(3)9)13(10,11)12-5-2/h4,7-9H,1,5-6H2,2-3H3
InChIKeyKNFQCMCFBQOYIA-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.68
Rot. Bonds6

About ethyl 2-hydroxyhex-5-ene-3-sulfonate

ethyl 2-hydroxyhex-5-ene-3-sulfonate (PubChem CID 87445002) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl 2-hydroxyhex-5-ene-3-sulfonate.

Molecular Properties

Compound Nameethyl 2-hydroxyhex-5-ene-3-sulfonate
PubChem CID87445002
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Nameethyl 2-hydroxyhex-5-ene-3-sulfonate
SMILESC=CCC(C(C)O)S(=O)(=O)OCC
InChIInChI=1S/C8H16O4S/c1-4-6-8(7(3)9)13(10,11)12-5-2/h4,7-9H,1,5-6H2,2-3H3
InChIKeyKNFQCMCFBQOYIA-UHFFFAOYSA-N
XLogP0.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-hydroxyhex-5-ene-3-sulfonate?
The IUPAC name of ethyl 2-hydroxyhex-5-ene-3-sulfonate (CID 87445002) is ethyl 2-hydroxyhex-5-ene-3-sulfonate.
What is the SMILES notation for ethyl 2-hydroxyhex-5-ene-3-sulfonate?
The canonical SMILES for ethyl 2-hydroxyhex-5-ene-3-sulfonate is C=CCC(C(C)O)S(=O)(=O)OCC.
What is the InChIKey of ethyl 2-hydroxyhex-5-ene-3-sulfonate?
The InChIKey is KNFQCMCFBQOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-6-8(7(3)9)13(10,11)12-5-2/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-hydroxyhex-5-ene-3-sulfonate?
ethyl 2-hydroxyhex-5-ene-3-sulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyhex-5-ene-3-sulfonate is sourced from PubChem (CID 87445002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).