(E)-3-ethenylpent-3-ene-1-sulfonic acid

C7H12O3S — CID 58174577

IUPAC(E)-3-ethenylpent-3-ene-1-sulfonic acid
SMILESC=C/C(=C/C)CCS(=O)(=O)O
InChIInChI=1S/C7H12O3S/c1-3-7(4-2)5-6-11(8,9)10/h3-4H,1,5-6H2,2H3,(H,8,9,10)/b7-4-
InChIKeyJRCMYOOGZOCAJS-DAXSKMNVSA-N
MW176.24 g/mol
LogP1.40
Rot. Bonds4

About (E)-3-ethenylpent-3-ene-1-sulfonic acid

(E)-3-ethenylpent-3-ene-1-sulfonic acid (PubChem CID 58174577) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (E)-3-ethenylpent-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-ethenylpent-3-ene-1-sulfonic acid
PubChem CID58174577
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(E)-3-ethenylpent-3-ene-1-sulfonic acid
SMILESC=C/C(=C/C)CCS(=O)(=O)O
InChIInChI=1S/C7H12O3S/c1-3-7(4-2)5-6-11(8,9)10/h3-4H,1,5-6H2,2H3,(H,8,9,10)/b7-4-
InChIKeyJRCMYOOGZOCAJS-DAXSKMNVSA-N
XLogP1.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethenylpent-3-ene-1-sulfonic acid?
The IUPAC name of (E)-3-ethenylpent-3-ene-1-sulfonic acid (CID 58174577) is (E)-3-ethenylpent-3-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-ethenylpent-3-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-ethenylpent-3-ene-1-sulfonic acid is C=C/C(=C/C)CCS(=O)(=O)O.
What is the InChIKey of (E)-3-ethenylpent-3-ene-1-sulfonic acid?
The InChIKey is JRCMYOOGZOCAJS-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-7(4-2)5-6-11(8,9)10/h3-4H,1,5-6H2,2H3,(H,8,9,10)/b7-4-.
What are the key properties of (E)-3-ethenylpent-3-ene-1-sulfonic acid?
(E)-3-ethenylpent-3-ene-1-sulfonic acid has a molecular weight of 176.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenylpent-3-ene-1-sulfonic acid is sourced from PubChem (CID 58174577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).