(3-ethyloxetan-3-yl)methyl ethanesulfonate

C8H16O4S — CID 87531025

IUPAC(3-ethyloxetan-3-yl)methyl ethanesulfonate
SMILESCCC1(COS(=O)(=O)CC)COC1
InChIInChI=1S/C8H16O4S/c1-3-8(5-11-6-8)7-12-13(9,10)4-2/h3-7H2,1-2H3
InChIKeyALNUFNFGGOJDLT-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.78
Rot. Bonds5

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

(3-ethyloxetan-3-yl)methyl ethanesulfonate (PubChem CID 87531025) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl ethanesulfonate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl ethanesulfonate
PubChem CID87531025
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name(3-ethyloxetan-3-yl)methyl ethanesulfonate
SMILESCCC1(COS(=O)(=O)CC)COC1
InChIInChI=1S/C8H16O4S/c1-3-8(5-11-6-8)7-12-13(9,10)4-2/h3-7H2,1-2H3
InChIKeyALNUFNFGGOJDLT-UHFFFAOYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.78
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-ethyloxetan-3-yl)methyl ethanesulfonate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl ethanesulfonate (CID 87531025) is (3-ethyloxetan-3-yl)methyl ethanesulfonate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl ethanesulfonate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl ethanesulfonate is CCC1(COS(=O)(=O)CC)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl ethanesulfonate?
The InChIKey is ALNUFNFGGOJDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-8(5-11-6-8)7-12-13(9,10)4-2/h3-7H2,1-2H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl ethanesulfonate?
(3-ethyloxetan-3-yl)methyl ethanesulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl ethanesulfonate is sourced from PubChem (CID 87531025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).