3-ethoxypropane-1-sulfonic acid;prop-1-ene

C8H18O4S — CID 157308020

IUPAC3-ethoxypropane-1-sulfonic acid;prop-1-ene
SMILESC=CC.CCOCCCS(=O)(=O)O
InChIInChI=1S/C5H12O4S.C3H6/c1-2-9-4-3-5-10(6,7)8;1-3-2/h2-5H2,1H3,(H,6,7,8);3H,1H2,2H3
InChIKeyBCSITUVEPWLLES-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.49
Rot. Bonds5

About 3-ethoxypropane-1-sulfonic acid;prop-1-ene

3-ethoxypropane-1-sulfonic acid;prop-1-ene (PubChem CID 157308020) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 3-ethoxypropane-1-sulfonic acid;prop-1-ene.

Molecular Properties

Compound Name3-ethoxypropane-1-sulfonic acid;prop-1-ene
PubChem CID157308020
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name3-ethoxypropane-1-sulfonic acid;prop-1-ene
SMILESC=CC.CCOCCCS(=O)(=O)O
InChIInChI=1S/C5H12O4S.C3H6/c1-2-9-4-3-5-10(6,7)8;1-3-2/h2-5H2,1H3,(H,6,7,8);3H,1H2,2H3
InChIKeyBCSITUVEPWLLES-UHFFFAOYSA-N
XLogP1.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropane-1-sulfonic acid;prop-1-ene?
The IUPAC name of 3-ethoxypropane-1-sulfonic acid;prop-1-ene (CID 157308020) is 3-ethoxypropane-1-sulfonic acid;prop-1-ene.
What is the SMILES notation for 3-ethoxypropane-1-sulfonic acid;prop-1-ene?
The canonical SMILES for 3-ethoxypropane-1-sulfonic acid;prop-1-ene is C=CC.CCOCCCS(=O)(=O)O.
What is the InChIKey of 3-ethoxypropane-1-sulfonic acid;prop-1-ene?
The InChIKey is BCSITUVEPWLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S.C3H6/c1-2-9-4-3-5-10(6,7)8;1-3-2/h2-5H2,1H3,(H,6,7,8);3H,1H2,2H3.
What are the key properties of 3-ethoxypropane-1-sulfonic acid;prop-1-ene?
3-ethoxypropane-1-sulfonic acid;prop-1-ene has a molecular weight of 210.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropane-1-sulfonic acid;prop-1-ene is sourced from PubChem (CID 157308020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).