2-(3-methyloxetan-3-yl)ethanesulfonic acid

C6H12O4S — CID 86710075

IUPAC2-(3-methyloxetan-3-yl)ethanesulfonic acid
SMILESCC1(CCS(=O)(=O)O)COC1
InChIInChI=1S/C6H12O4S/c1-6(4-10-5-6)2-3-11(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKeyOXQFMJTXZOZKLB-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.30
Rot. Bonds3

About 2-(3-methyloxetan-3-yl)ethanesulfonic acid

2-(3-methyloxetan-3-yl)ethanesulfonic acid (PubChem CID 86710075) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-(3-methyloxetan-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-methyloxetan-3-yl)ethanesulfonic acid
PubChem CID86710075
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-(3-methyloxetan-3-yl)ethanesulfonic acid
SMILESCC1(CCS(=O)(=O)O)COC1
InChIInChI=1S/C6H12O4S/c1-6(4-10-5-6)2-3-11(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKeyOXQFMJTXZOZKLB-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.30
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 2-(3-methyloxetan-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(3-methyloxetan-3-yl)ethanesulfonic acid (CID 86710075) is 2-(3-methyloxetan-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(3-methyloxetan-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(3-methyloxetan-3-yl)ethanesulfonic acid is CC1(CCS(=O)(=O)O)COC1.
What is the InChIKey of 2-(3-methyloxetan-3-yl)ethanesulfonic acid?
The InChIKey is OXQFMJTXZOZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(4-10-5-6)2-3-11(7,8)9/h2-5H2,1H3,(H,7,8,9).
What are the key properties of 2-(3-methyloxetan-3-yl)ethanesulfonic acid?
2-(3-methyloxetan-3-yl)ethanesulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxetan-3-yl)ethanesulfonic acid is sourced from PubChem (CID 86710075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).