pentyl prop-2-ene-1-sulfonate

C8H16O3S — CID 87059650

IUPACpentyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCCCCC
InChIInChI=1S/C8H16O3S/c1-3-5-6-7-11-12(9,10)8-4-2/h4H,2-3,5-8H2,1H3
InChIKeyFWMSSWRNEADTTE-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.71
Rot. Bonds7

About pentyl prop-2-ene-1-sulfonate

pentyl prop-2-ene-1-sulfonate (PubChem CID 87059650) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is pentyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namepentyl prop-2-ene-1-sulfonate
PubChem CID87059650
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namepentyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCCCCC
InChIInChI=1S/C8H16O3S/c1-3-5-6-7-11-12(9,10)8-4-2/h4H,2-3,5-8H2,1H3
InChIKeyFWMSSWRNEADTTE-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 pentyl prop-2-ene-1-sulfonate?
The IUPAC name of pentyl prop-2-ene-1-sulfonate (CID 87059650) is pentyl prop-2-ene-1-sulfonate.
What is the SMILES notation for pentyl prop-2-ene-1-sulfonate?
The canonical SMILES for pentyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCCCCC.
What is the InChIKey of pentyl prop-2-ene-1-sulfonate?
The InChIKey is FWMSSWRNEADTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-5-6-7-11-12(9,10)8-4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of pentyl prop-2-ene-1-sulfonate?
pentyl prop-2-ene-1-sulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 87059650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).