1-(3-ethyloxetan-3-yl)ethanesulfonic acid

C7H14O4S — CID 87925789

IUPAC1-(3-ethyloxetan-3-yl)ethanesulfonic acid
SMILESCCC1(C(C)S(=O)(=O)O)COC1
InChIInChI=1S/C7H14O4S/c1-3-7(4-11-5-7)6(2)12(8,9)10/h6H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyMVFPYQGENGKBRQ-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.69
Rot. Bonds3

About 1-(3-ethyloxetan-3-yl)ethanesulfonic acid

1-(3-ethyloxetan-3-yl)ethanesulfonic acid (PubChem CID 87925789) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-(3-ethyloxetan-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(3-ethyloxetan-3-yl)ethanesulfonic acid
PubChem CID87925789
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name1-(3-ethyloxetan-3-yl)ethanesulfonic acid
SMILESCCC1(C(C)S(=O)(=O)O)COC1
InChIInChI=1S/C7H14O4S/c1-3-7(4-11-5-7)6(2)12(8,9)10/h6H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyMVFPYQGENGKBRQ-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethyloxetan-3-yl)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyloxetan-3-yl)ethanesulfonic acid?
The IUPAC name of 1-(3-ethyloxetan-3-yl)ethanesulfonic acid (CID 87925789) is 1-(3-ethyloxetan-3-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(3-ethyloxetan-3-yl)ethanesulfonic acid?
The canonical SMILES for 1-(3-ethyloxetan-3-yl)ethanesulfonic acid is CCC1(C(C)S(=O)(=O)O)COC1.
What is the InChIKey of 1-(3-ethyloxetan-3-yl)ethanesulfonic acid?
The InChIKey is MVFPYQGENGKBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-7(4-11-5-7)6(2)12(8,9)10/h6H,3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 1-(3-ethyloxetan-3-yl)ethanesulfonic acid?
1-(3-ethyloxetan-3-yl)ethanesulfonic acid has a molecular weight of 194.25 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyloxetan-3-yl)ethanesulfonic acid is sourced from PubChem (CID 87925789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).