2-(oxetan-3-yl)ethanesulfonic acid

C5H10O4S — CID 115013161

IUPAC2-(oxetan-3-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1COC1
InChIInChI=1S/C5H10O4S/c6-10(7,8)2-1-5-3-9-4-5/h5H,1-4H2,(H,6,7,8)
InChIKeyYZJDXWVIUHHJJV-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.09
Rot. Bonds3

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

2-(oxetan-3-yl)ethanesulfonic acid (PubChem CID 115013161) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-(oxetan-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(oxetan-3-yl)ethanesulfonic acid
PubChem CID115013161
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-(oxetan-3-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCC1COC1
InChIInChI=1S/C5H10O4S/c6-10(7,8)2-1-5-3-9-4-5/h5H,1-4H2,(H,6,7,8)
InChIKeyYZJDXWVIUHHJJV-UHFFFAOYSA-N
XLogP-0.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.09
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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Related Compounds

[3-(Sulfomethyl)oxetan-3-yl]methanesulfonic acid
CID 421956
Oxolan-3-ylmethanesulfonic acid
CID 17964348
2-(Oxetan-3-yl)ethanesulfonyl chloride
CID 86656335
(3-Methyloxetan-3-yl)methyl methane sulfonic acid
CID 86710075
Oxetan-3-ylmethanesulfonate
CID 86719976
Oxetan-3-ylmethanesulfonic acid
CID 86719977
3-(Oxetan-3-yl)butane-1-sulfonic acid
CID 87350810
(3-Methyloxetan-3-yl)methanesulfonic acid
CID 87625488
3-Methoxy-2-methylpropane-1-sulfonic acid
CID 118939015
Methyl oxetan-3-ylmethanesulfonate
CID 139560110
1-(3-Methyloxetan-3-yl)ethanesulfonic acid
CID 150085148
(2R)-3-methoxy-2-methylpropane-1-sulfonic acid
CID 153831100

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(oxetan-3-yl)ethanesulfonic acid (CID 115013161) is 2-(oxetan-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(oxetan-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(oxetan-3-yl)ethanesulfonic acid is O=S(=O)(O)CCC1COC1.
What is the InChIKey of 2-(oxetan-3-yl)ethanesulfonic acid?
The InChIKey is YZJDXWVIUHHJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c6-10(7,8)2-1-5-3-9-4-5/h5H,1-4H2,(H,6,7,8).
What are the key properties of 2-(oxetan-3-yl)ethanesulfonic acid?
2-(oxetan-3-yl)ethanesulfonic acid has a molecular weight of 166.20 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yl)ethanesulfonic acid is sourced from PubChem (CID 115013161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).