hex-1-ene-1-sulfonic acid

C6H12O3S — CID 54389059

IUPAChex-1-ene-1-sulfonic acid
SMILESCCCCC=CS(=O)(=O)O
InChIInChI=1S/C6H12O3S/c1-2-3-4-5-6-10(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyVFIJKQJHCCRWHE-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.58
Rot. Bonds4

About hex-1-ene-1-sulfonic acid

hex-1-ene-1-sulfonic acid (PubChem CID 54389059) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is hex-1-ene-1-sulfonic acid.

Molecular Properties

Compound Namehex-1-ene-1-sulfonic acid
PubChem CID54389059
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namehex-1-ene-1-sulfonic acid
SMILESCCCCC=CS(=O)(=O)O
InChIInChI=1S/C6H12O3S/c1-2-3-4-5-6-10(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyVFIJKQJHCCRWHE-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.58
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 hex-1-ene-1-sulfonic acid?
The IUPAC name of hex-1-ene-1-sulfonic acid (CID 54389059) is hex-1-ene-1-sulfonic acid.
What is the SMILES notation for hex-1-ene-1-sulfonic acid?
The canonical SMILES for hex-1-ene-1-sulfonic acid is CCCCC=CS(=O)(=O)O.
What is the InChIKey of hex-1-ene-1-sulfonic acid?
The InChIKey is VFIJKQJHCCRWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-2-3-4-5-6-10(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9).
What are the key properties of hex-1-ene-1-sulfonic acid?
hex-1-ene-1-sulfonic acid has a molecular weight of 164.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene-1-sulfonic acid is sourced from PubChem (CID 54389059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).