3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid

C8H14O4S — CID 90986222

IUPAC3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid
SMILESCC=CC(=CC)C(O)CS(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-3-5-7(4-2)8(9)6-13(10,11)12/h3-5,8-9H,6H2,1-2H3,(H,10,11,12)
InChIKeyCOJDXOAPCWINLI-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.76
Rot. Bonds4

About 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid

3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid (PubChem CID 90986222) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid
PubChem CID90986222
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid
SMILESCC=CC(=CC)C(O)CS(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-3-5-7(4-2)8(9)6-13(10,11)12/h3-5,8-9H,6H2,1-2H3,(H,10,11,12)
InChIKeyCOJDXOAPCWINLI-UHFFFAOYSA-N
XLogP0.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid?
The IUPAC name of 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid (CID 90986222) is 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid.
What is the SMILES notation for 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid?
The canonical SMILES for 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid is CC=CC(=CC)C(O)CS(=O)(=O)O.
What is the InChIKey of 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid?
The InChIKey is COJDXOAPCWINLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-5-7(4-2)8(9)6-13(10,11)12/h3-5,8-9H,6H2,1-2H3,(H,10,11,12).
What are the key properties of 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid?
3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid has a molecular weight of 206.26 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid is sourced from PubChem (CID 90986222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).