1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid

C8H16O4S — CID 87530895

IUPAC1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid
SMILESCCC1(CC(C)S(=O)(=O)O)COC1
InChIInChI=1S/C8H16O4S/c1-3-8(5-12-6-8)4-7(2)13(9,10)11/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyLWFJEJQDARUFSZ-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.08
Rot. Bonds4

About 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid

1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid (PubChem CID 87530895) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid
PubChem CID87530895
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid
SMILESCCC1(CC(C)S(=O)(=O)O)COC1
InChIInChI=1S/C8H16O4S/c1-3-8(5-12-6-8)4-7(2)13(9,10)11/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyLWFJEJQDARUFSZ-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.08
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 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid?
The IUPAC name of 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid (CID 87530895) is 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid.
What is the SMILES notation for 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid?
The canonical SMILES for 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid is CCC1(CC(C)S(=O)(=O)O)COC1.
What is the InChIKey of 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid?
The InChIKey is LWFJEJQDARUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-8(5-12-6-8)4-7(2)13(9,10)11/h7H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of 1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid?
1-(3-ethyloxetan-3-yl)propane-2-sulfonic acid has a molecular weight of 208.28 g/mol, XLogP of 1.08, 4 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)propane-2-sulfonic acid is sourced from PubChem (CID 87530895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).