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

C6H12O4S — CID 150085148

IUPAC1-(3-methyloxetan-3-yl)ethanesulfonic acid
SMILESCC(C1(C)COC1)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-5(11(7,8)9)6(2)3-10-4-6/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyDSBNCSZQWVJKDJ-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.30
Rot. Bonds2

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

1-(3-methyloxetan-3-yl)ethanesulfonic acid (PubChem CID 150085148) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 1-(3-methyloxetan-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(3-methyloxetan-3-yl)ethanesulfonic acid
PubChem CID150085148
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name1-(3-methyloxetan-3-yl)ethanesulfonic acid
SMILESCC(C1(C)COC1)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-5(11(7,8)9)6(2)3-10-4-6/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyDSBNCSZQWVJKDJ-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

(3-Ethyloxetan-3-yl)methanesulfonyl fluoride
CID 165707947
2-(3-Methyloxetan-3-yl)ethane-1-sulfonyl fluoride
CID 165884740
[3-(Sulfomethyl)oxetan-3-yl]methanesulfonic acid
CID 421956
(3,3-Dimethyloxetan-2-yl)methanesulfonic acid
CID 54353669
(3-Methyloxetan-3-yl)methyl methane sulfonic acid
CID 86710075
1-(3-Methyloxetan-3-yl)propane-2-sulfonic acid
CID 87530874
3-(3-Methyloxetan-3-yl)propane-1-sulfonic acid
CID 87530875
2-(3-Ethyloxetan-3-yl)ethanesulfonic acid
CID 87530906
(3-Ethyloxetan-3-yl)methyl ethanesulfonate
CID 87531025
(3-Methyloxetan-3-yl)methanesulfonic acid
CID 87625488
1-(3-Ethyloxetan-3-yl)ethanesulfonic acid
CID 87925789
2-(Oxetan-3-yl)ethanesulfonic acid
CID 115013161

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxetan-3-yl)ethanesulfonic acid?
The IUPAC name of 1-(3-methyloxetan-3-yl)ethanesulfonic acid (CID 150085148) is 1-(3-methyloxetan-3-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(3-methyloxetan-3-yl)ethanesulfonic acid?
The canonical SMILES for 1-(3-methyloxetan-3-yl)ethanesulfonic acid is CC(C1(C)COC1)S(=O)(=O)O.
What is the InChIKey of 1-(3-methyloxetan-3-yl)ethanesulfonic acid?
The InChIKey is DSBNCSZQWVJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-5(11(7,8)9)6(2)3-10-4-6/h5H,3-4H2,1-2H3,(H,7,8,9).
What are the key properties of 1-(3-methyloxetan-3-yl)ethanesulfonic acid?
1-(3-methyloxetan-3-yl)ethanesulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxetan-3-yl)ethanesulfonic acid is sourced from PubChem (CID 150085148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).