1-ethenoxybutane-2-sulfonic acid

C6H12O4S — CID 87063469

IUPAC1-ethenoxybutane-2-sulfonic acid
SMILESC=COCC(CC)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-3-6(5-10-4-2)11(7,8)9/h4,6H,2-3,5H2,1H3,(H,7,8,9)
InChIKeyZDFFNIZDXFBNEU-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.81
Rot. Bonds5

About 1-ethenoxybutane-2-sulfonic acid

1-ethenoxybutane-2-sulfonic acid (PubChem CID 87063469) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 1-ethenoxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethenoxybutane-2-sulfonic acid
PubChem CID87063469
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name1-ethenoxybutane-2-sulfonic acid
SMILESC=COCC(CC)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-3-6(5-10-4-2)11(7,8)9/h4,6H,2-3,5H2,1H3,(H,7,8,9)
InChIKeyZDFFNIZDXFBNEU-UHFFFAOYSA-N
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenoxybutane-2-sulfonic acid?
The IUPAC name of 1-ethenoxybutane-2-sulfonic acid (CID 87063469) is 1-ethenoxybutane-2-sulfonic acid.
What is the SMILES notation for 1-ethenoxybutane-2-sulfonic acid?
The canonical SMILES for 1-ethenoxybutane-2-sulfonic acid is C=COCC(CC)S(=O)(=O)O.
What is the InChIKey of 1-ethenoxybutane-2-sulfonic acid?
The InChIKey is ZDFFNIZDXFBNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-6(5-10-4-2)11(7,8)9/h4,6H,2-3,5H2,1H3,(H,7,8,9).
What are the key properties of 1-ethenoxybutane-2-sulfonic acid?
1-ethenoxybutane-2-sulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxybutane-2-sulfonic acid is sourced from PubChem (CID 87063469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).