5-ethenoxypentane-1-sulfonic acid

C7H14O4S — CID 87968723

IUPAC5-ethenoxypentane-1-sulfonic acid
SMILESC=COCCCCCS(=O)(=O)O
InChIInChI=1S/C7H14O4S/c1-2-11-6-4-3-5-7-12(8,9)10/h2H,1,3-7H2,(H,8,9,10)
InChIKeyVMNISOIWCMBXJG-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.20
Rot. Bonds7

About 5-ethenoxypentane-1-sulfonic acid

5-ethenoxypentane-1-sulfonic acid (PubChem CID 87968723) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 5-ethenoxypentane-1-sulfonic acid.

Molecular Properties

Compound Name5-ethenoxypentane-1-sulfonic acid
PubChem CID87968723
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name5-ethenoxypentane-1-sulfonic acid
SMILESC=COCCCCCS(=O)(=O)O
InChIInChI=1S/C7H14O4S/c1-2-11-6-4-3-5-7-12(8,9)10/h2H,1,3-7H2,(H,8,9,10)
InChIKeyVMNISOIWCMBXJG-UHFFFAOYSA-N
XLogP1.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-ethenoxypentane-1-sulfonic acid?
The IUPAC name of 5-ethenoxypentane-1-sulfonic acid (CID 87968723) is 5-ethenoxypentane-1-sulfonic acid.
What is the SMILES notation for 5-ethenoxypentane-1-sulfonic acid?
The canonical SMILES for 5-ethenoxypentane-1-sulfonic acid is C=COCCCCCS(=O)(=O)O.
What is the InChIKey of 5-ethenoxypentane-1-sulfonic acid?
The InChIKey is VMNISOIWCMBXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-11-6-4-3-5-7-12(8,9)10/h2H,1,3-7H2,(H,8,9,10).
What are the key properties of 5-ethenoxypentane-1-sulfonic acid?
5-ethenoxypentane-1-sulfonic acid has a molecular weight of 194.25 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenoxypentane-1-sulfonic acid is sourced from PubChem (CID 87968723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).