[3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid

C6H12O5S — CID 54033008

IUPAC[3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid
SMILESCC1(CO)COC1CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-6(3-7)4-11-5(6)2-12(8,9)10/h5,7H,2-4H2,1H3,(H,8,9,10)
InChIKeyLGYHLKRWVXHJEK-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.73
Rot. Bonds3

About [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid

[3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid (PubChem CID 54033008) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid
PubChem CID54033008
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name[3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid
SMILESCC1(CO)COC1CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-6(3-7)4-11-5(6)2-12(8,9)10/h5,7H,2-4H2,1H3,(H,8,9,10)
InChIKeyLGYHLKRWVXHJEK-UHFFFAOYSA-N
XLogP-0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3,3-Dimethyloxetan-2-yl)methanesulfonic acid
CID 54353669
2,2-Bis(hydroxymethyl)butane-1-sulfonic acid
CID 140029928
3-[2,2-Bis(hydroxymethyl)butoxy]propane-1-sulfonic acid
CID 88797471
2-Hydroxy-3,3-dimethylbutane-1-sulfonic acid
CID 100975592
2-(3-Hydroxybutoxy)ethanesulfonic acid
CID 174397589

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid?
The IUPAC name of [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid (CID 54033008) is [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid.
What is the SMILES notation for [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid?
The canonical SMILES for [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid is CC1(CO)COC1CS(=O)(=O)O.
What is the InChIKey of [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid?
The InChIKey is LGYHLKRWVXHJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-6(3-7)4-11-5(6)2-12(8,9)10/h5,7H,2-4H2,1H3,(H,8,9,10).
What are the key properties of [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid?
[3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid has a molecular weight of 196.22 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-methyloxetan-2-yl]methanesulfonic acid is sourced from PubChem (CID 54033008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).