(3-methyloxetan-3-yl)methanesulfonic acid

C5H10O4S — CID 87625488

IUPAC(3-methyloxetan-3-yl)methanesulfonic acid
SMILESCC1(CS(=O)(=O)O)COC1
InChIInChI=1S/C5H10O4S/c1-5(2-9-3-5)4-10(6,7)8/h2-4H2,1H3,(H,6,7,8)
InChIKeyNDKNDRNALULMFJ-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.09
Rot. Bonds2

About (3-methyloxetan-3-yl)methanesulfonic acid

(3-methyloxetan-3-yl)methanesulfonic acid (PubChem CID 87625488) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methanesulfonic acid
PubChem CID87625488
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name(3-methyloxetan-3-yl)methanesulfonic acid
SMILESCC1(CS(=O)(=O)O)COC1
InChIInChI=1S/C5H10O4S/c1-5(2-9-3-5)4-10(6,7)8/h2-4H2,1H3,(H,6,7,8)
InChIKeyNDKNDRNALULMFJ-UHFFFAOYSA-N
XLogP-0.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methanesulfonic acid?
The IUPAC name of (3-methyloxetan-3-yl)methanesulfonic acid (CID 87625488) is (3-methyloxetan-3-yl)methanesulfonic acid.
What is the SMILES notation for (3-methyloxetan-3-yl)methanesulfonic acid?
The canonical SMILES for (3-methyloxetan-3-yl)methanesulfonic acid is CC1(CS(=O)(=O)O)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methanesulfonic acid?
The InChIKey is NDKNDRNALULMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-5(2-9-3-5)4-10(6,7)8/h2-4H2,1H3,(H,6,7,8).
What are the key properties of (3-methyloxetan-3-yl)methanesulfonic acid?
(3-methyloxetan-3-yl)methanesulfonic acid has a molecular weight of 166.20 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methanesulfonic acid is sourced from PubChem (CID 87625488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).