3-(3-methyloxetan-3-yl)propane-1-sulfonic acid

C7H14O4S — CID 87530875

IUPAC3-(3-methyloxetan-3-yl)propane-1-sulfonic acid
SMILESCC1(CCCS(=O)(=O)O)COC1
InChIInChI=1S/C7H14O4S/c1-7(5-11-6-7)3-2-4-12(8,9)10/h2-6H2,1H3,(H,8,9,10)
InChIKeyUIVVZMCZALXMHJ-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.69
Rot. Bonds4

About 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid

3-(3-methyloxetan-3-yl)propane-1-sulfonic acid (PubChem CID 87530875) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-methyloxetan-3-yl)propane-1-sulfonic acid
PubChem CID87530875
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name3-(3-methyloxetan-3-yl)propane-1-sulfonic acid
SMILESCC1(CCCS(=O)(=O)O)COC1
InChIInChI=1S/C7H14O4S/c1-7(5-11-6-7)3-2-4-12(8,9)10/h2-6H2,1H3,(H,8,9,10)
InChIKeyUIVVZMCZALXMHJ-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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-(3-methyloxetan-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid (CID 87530875) is 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid is CC1(CCCS(=O)(=O)O)COC1.
What is the InChIKey of 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid?
The InChIKey is UIVVZMCZALXMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-7(5-11-6-7)3-2-4-12(8,9)10/h2-6H2,1H3,(H,8,9,10).
What are the key properties of 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid?
3-(3-methyloxetan-3-yl)propane-1-sulfonic acid has a molecular weight of 194.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyloxetan-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 87530875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).