3-(oxetan-3-yl)butane-1-sulfonic acid

C7H14O4S — CID 87350810

IUPAC3-(oxetan-3-yl)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)C1COC1
InChIInChI=1S/C7H14O4S/c1-6(7-4-11-5-7)2-3-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyIGBWEAUIDGFBPI-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.55
Rot. Bonds4

About 3-(oxetan-3-yl)butane-1-sulfonic acid

3-(oxetan-3-yl)butane-1-sulfonic acid (PubChem CID 87350810) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-(oxetan-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-(oxetan-3-yl)butane-1-sulfonic acid
PubChem CID87350810
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name3-(oxetan-3-yl)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)C1COC1
InChIInChI=1S/C7H14O4S/c1-6(7-4-11-5-7)2-3-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyIGBWEAUIDGFBPI-UHFFFAOYSA-N
XLogP0.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-yl)butane-1-sulfonic acid?
The IUPAC name of 3-(oxetan-3-yl)butane-1-sulfonic acid (CID 87350810) is 3-(oxetan-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 3-(oxetan-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 3-(oxetan-3-yl)butane-1-sulfonic acid is CC(CCS(=O)(=O)O)C1COC1.
What is the InChIKey of 3-(oxetan-3-yl)butane-1-sulfonic acid?
The InChIKey is IGBWEAUIDGFBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6(7-4-11-5-7)2-3-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 3-(oxetan-3-yl)butane-1-sulfonic acid?
3-(oxetan-3-yl)butane-1-sulfonic acid has a molecular weight of 194.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 87350810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).