pent-1-ene;propane-1-sulfonic acid

C8H18O3S — CID 158327095

IUPACpent-1-ene;propane-1-sulfonic acid
SMILESC=CCCC.CCCS(=O)(=O)O
InChIInChI=1S/C5H10.C3H8O3S/c1-3-5-4-2;1-2-3-7(4,5)6/h3H,1,4-5H2,2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyGPNUYMPUZGANBV-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.26
Rot. Bonds4

About pent-1-ene;propane-1-sulfonic acid

pent-1-ene;propane-1-sulfonic acid (PubChem CID 158327095) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is pent-1-ene;propane-1-sulfonic acid.

Molecular Properties

Compound Namepent-1-ene;propane-1-sulfonic acid
PubChem CID158327095
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Namepent-1-ene;propane-1-sulfonic acid
SMILESC=CCCC.CCCS(=O)(=O)O
InChIInChI=1S/C5H10.C3H8O3S/c1-3-5-4-2;1-2-3-7(4,5)6/h3H,1,4-5H2,2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyGPNUYMPUZGANBV-UHFFFAOYSA-N
XLogP2.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pent-1-ene;propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pent-1-ene;propane-1-sulfonic acid?
The IUPAC name of pent-1-ene;propane-1-sulfonic acid (CID 158327095) is pent-1-ene;propane-1-sulfonic acid.
What is the SMILES notation for pent-1-ene;propane-1-sulfonic acid?
The canonical SMILES for pent-1-ene;propane-1-sulfonic acid is C=CCCC.CCCS(=O)(=O)O.
What is the InChIKey of pent-1-ene;propane-1-sulfonic acid?
The InChIKey is GPNUYMPUZGANBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10.C3H8O3S/c1-3-5-4-2;1-2-3-7(4,5)6/h3H,1,4-5H2,2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of pent-1-ene;propane-1-sulfonic acid?
pent-1-ene;propane-1-sulfonic acid has a molecular weight of 194.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-ene;propane-1-sulfonic acid is sourced from PubChem (CID 158327095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).