2-pent-4-enoxyethanesulfonic acid

C7H14O4S — CID 131979823

IUPAC2-pent-4-enoxyethanesulfonic acid
SMILESC=CCCCOCCS(=O)(=O)O
InChIInChI=1S/C7H14O4S/c1-2-3-4-5-11-6-7-12(8,9)10/h2H,1,3-7H2,(H,8,9,10)
InChIKeyJNMGSKOQUVUPSD-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.86
Rot. Bonds7

About 2-pent-4-enoxyethanesulfonic acid

2-pent-4-enoxyethanesulfonic acid (PubChem CID 131979823) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-pent-4-enoxyethanesulfonic acid.

Molecular Properties

Compound Name2-pent-4-enoxyethanesulfonic acid
PubChem CID131979823
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-pent-4-enoxyethanesulfonic acid
SMILESC=CCCCOCCS(=O)(=O)O
InChIInChI=1S/C7H14O4S/c1-2-3-4-5-11-6-7-12(8,9)10/h2H,1,3-7H2,(H,8,9,10)
InChIKeyJNMGSKOQUVUPSD-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
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 2-pent-4-enoxyethanesulfonic acid?
The IUPAC name of 2-pent-4-enoxyethanesulfonic acid (CID 131979823) is 2-pent-4-enoxyethanesulfonic acid.
What is the SMILES notation for 2-pent-4-enoxyethanesulfonic acid?
The canonical SMILES for 2-pent-4-enoxyethanesulfonic acid is C=CCCCOCCS(=O)(=O)O.
What is the InChIKey of 2-pent-4-enoxyethanesulfonic acid?
The InChIKey is JNMGSKOQUVUPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-3-4-5-11-6-7-12(8,9)10/h2H,1,3-7H2,(H,8,9,10).
What are the key properties of 2-pent-4-enoxyethanesulfonic acid?
2-pent-4-enoxyethanesulfonic acid has a molecular weight of 194.25 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-enoxyethanesulfonic acid is sourced from PubChem (CID 131979823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).