(3-methyloxetan-3-yl) ethanesulfonate

C6H12O4S — CID 154157987

IUPAC(3-methyloxetan-3-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1(C)COC1
InChIInChI=1S/C6H12O4S/c1-3-11(7,8)10-6(2)4-9-5-6/h3-5H2,1-2H3
InChIKeyXCYSPHQCBRPBMA-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.14
Rot. Bonds3

About (3-methyloxetan-3-yl) ethanesulfonate

(3-methyloxetan-3-yl) ethanesulfonate (PubChem CID 154157987) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) ethanesulfonate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl) ethanesulfonate
PubChem CID154157987
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(3-methyloxetan-3-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1(C)COC1
InChIInChI=1S/C6H12O4S/c1-3-11(7,8)10-6(2)4-9-5-6/h3-5H2,1-2H3
InChIKeyXCYSPHQCBRPBMA-UHFFFAOYSA-N
XLogP0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.14
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) ethanesulfonate?
The IUPAC name of (3-methyloxetan-3-yl) ethanesulfonate (CID 154157987) is (3-methyloxetan-3-yl) ethanesulfonate.
What is the SMILES notation for (3-methyloxetan-3-yl) ethanesulfonate?
The canonical SMILES for (3-methyloxetan-3-yl) ethanesulfonate is CCS(=O)(=O)OC1(C)COC1.
What is the InChIKey of (3-methyloxetan-3-yl) ethanesulfonate?
The InChIKey is XCYSPHQCBRPBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-11(7,8)10-6(2)4-9-5-6/h3-5H2,1-2H3.
What are the key properties of (3-methyloxetan-3-yl) ethanesulfonate?
(3-methyloxetan-3-yl) ethanesulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl) ethanesulfonate is sourced from PubChem (CID 154157987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).