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

C8H16O4S — CID 87350894

IUPAC3-(oxetan-3-yl)pentane-1-sulfonic acid
SMILESCCC(CCS(=O)(=O)O)C1COC1
InChIInChI=1S/C8H16O4S/c1-2-7(8-5-12-6-8)3-4-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)
InChIKeyVMQDHPHFUNWYOA-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.94
Rot. Bonds5

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

3-(oxetan-3-yl)pentane-1-sulfonic acid (PubChem CID 87350894) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-(oxetan-3-yl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name3-(oxetan-3-yl)pentane-1-sulfonic acid
PubChem CID87350894
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name3-(oxetan-3-yl)pentane-1-sulfonic acid
SMILESCCC(CCS(=O)(=O)O)C1COC1
InChIInChI=1S/C8H16O4S/c1-2-7(8-5-12-6-8)3-4-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)
InChIKeyVMQDHPHFUNWYOA-UHFFFAOYSA-N
XLogP0.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.94
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)pentane-1-sulfonic acid?
The IUPAC name of 3-(oxetan-3-yl)pentane-1-sulfonic acid (CID 87350894) is 3-(oxetan-3-yl)pentane-1-sulfonic acid.
What is the SMILES notation for 3-(oxetan-3-yl)pentane-1-sulfonic acid?
The canonical SMILES for 3-(oxetan-3-yl)pentane-1-sulfonic acid is CCC(CCS(=O)(=O)O)C1COC1.
What is the InChIKey of 3-(oxetan-3-yl)pentane-1-sulfonic acid?
The InChIKey is VMQDHPHFUNWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-2-7(8-5-12-6-8)3-4-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11).
What are the key properties of 3-(oxetan-3-yl)pentane-1-sulfonic acid?
3-(oxetan-3-yl)pentane-1-sulfonic acid has a molecular weight of 208.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-yl)pentane-1-sulfonic acid is sourced from PubChem (CID 87350894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).