oct-1-ene-1-sulfonic acid

C8H16O3S — CID 3083812

IUPACoct-1-ene-1-sulfonic acid
SMILESCCCCCCC=CS(=O)(=O)O
InChIInChI=1S/C8H16O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)
InChIKeyFDVWKHPUNHWEJY-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.36
Rot. Bonds6

About oct-1-ene-1-sulfonic acid

oct-1-ene-1-sulfonic acid (PubChem CID 3083812) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is oct-1-ene-1-sulfonic acid.

Molecular Properties

Compound Nameoct-1-ene-1-sulfonic acid
PubChem CID3083812
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Nameoct-1-ene-1-sulfonic acid
SMILESCCCCCCC=CS(=O)(=O)O
InChIInChI=1S/C8H16O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)
InChIKeyFDVWKHPUNHWEJY-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-1-ene-1-sulfonic acid?
The IUPAC name of oct-1-ene-1-sulfonic acid (CID 3083812) is oct-1-ene-1-sulfonic acid.
What is the SMILES notation for oct-1-ene-1-sulfonic acid?
The canonical SMILES for oct-1-ene-1-sulfonic acid is CCCCCCC=CS(=O)(=O)O.
What is the InChIKey of oct-1-ene-1-sulfonic acid?
The InChIKey is FDVWKHPUNHWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11).
What are the key properties of oct-1-ene-1-sulfonic acid?
oct-1-ene-1-sulfonic acid has a molecular weight of 192.28 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-ene-1-sulfonic acid is sourced from PubChem (CID 3083812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).