(3-methyloxetan-3-yl)methyl ethanesulfonate

C7H14O4S — CID 87530881

IUPAC(3-methyloxetan-3-yl)methyl ethanesulfonate
SMILESCCS(=O)(=O)OCC1(C)COC1
InChIInChI=1S/C7H14O4S/c1-3-12(8,9)11-6-7(2)4-10-5-7/h3-6H2,1-2H3
InChIKeySPXIREFBCGKFOM-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.39
Rot. Bonds4

About (3-methyloxetan-3-yl)methyl ethanesulfonate

(3-methyloxetan-3-yl)methyl ethanesulfonate (PubChem CID 87530881) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl ethanesulfonate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl ethanesulfonate
PubChem CID87530881
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(3-methyloxetan-3-yl)methyl ethanesulfonate
SMILESCCS(=O)(=O)OCC1(C)COC1
InChIInChI=1S/C7H14O4S/c1-3-12(8,9)11-6-7(2)4-10-5-7/h3-6H2,1-2H3
InChIKeySPXIREFBCGKFOM-UHFFFAOYSA-N
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl ethanesulfonate?
The IUPAC name of (3-methyloxetan-3-yl)methyl ethanesulfonate (CID 87530881) is (3-methyloxetan-3-yl)methyl ethanesulfonate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl ethanesulfonate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl ethanesulfonate is CCS(=O)(=O)OCC1(C)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl ethanesulfonate?
The InChIKey is SPXIREFBCGKFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-12(8,9)11-6-7(2)4-10-5-7/h3-6H2,1-2H3.
What are the key properties of (3-methyloxetan-3-yl)methyl ethanesulfonate?
(3-methyloxetan-3-yl)methyl ethanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl ethanesulfonate is sourced from PubChem (CID 87530881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).