(3,3-dimethyloxetan-2-yl)methanesulfonic acid

C6H12O4S — CID 54353669

IUPAC(3,3-dimethyloxetan-2-yl)methanesulfonic acid
SMILESCC1(C)COC1CS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2)4-10-5(6)3-11(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyUHOULHRWLAUWKT-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.30
Rot. Bonds2

About (3,3-dimethyloxetan-2-yl)methanesulfonic acid

(3,3-dimethyloxetan-2-yl)methanesulfonic acid (PubChem CID 54353669) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (3,3-dimethyloxetan-2-yl)methanesulfonic acid.

Molecular Properties

Compound Name(3,3-dimethyloxetan-2-yl)methanesulfonic acid
PubChem CID54353669
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(3,3-dimethyloxetan-2-yl)methanesulfonic acid
SMILESCC1(C)COC1CS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2)4-10-5(6)3-11(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyUHOULHRWLAUWKT-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-(Hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid
CID 54033008
(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
1-(3-Ethyloxetan-3-yl)ethanesulfonic acid
CID 87925789
(4-Methyloxetan-2-yl)methanesulfonic acid
CID 142737524
Oxetan-2-ylmethanesulfonic acid
CID 149968858
1-(3-Methyloxetan-3-yl)ethanesulfonic acid
CID 150085148
2-(3,3-Dimethylbutan-2-yloxy)ethanesulfonic acid
CID 153430866
(3-Ethyloxetan-3-yl)methanesulfonic acid
CID 169720938
Methyl (3-ethyloxetan-3-yl)methanesulfonate
CID 174996900

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyloxetan-2-yl)methanesulfonic acid?
The IUPAC name of (3,3-dimethyloxetan-2-yl)methanesulfonic acid (CID 54353669) is (3,3-dimethyloxetan-2-yl)methanesulfonic acid.
What is the SMILES notation for (3,3-dimethyloxetan-2-yl)methanesulfonic acid?
The canonical SMILES for (3,3-dimethyloxetan-2-yl)methanesulfonic acid is CC1(C)COC1CS(=O)(=O)O.
What is the InChIKey of (3,3-dimethyloxetan-2-yl)methanesulfonic acid?
The InChIKey is UHOULHRWLAUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(2)4-10-5(6)3-11(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9).
What are the key properties of (3,3-dimethyloxetan-2-yl)methanesulfonic acid?
(3,3-dimethyloxetan-2-yl)methanesulfonic 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 (3,3-dimethyloxetan-2-yl)methanesulfonic acid is sourced from PubChem (CID 54353669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).