ethyl 2-(oxiran-2-yl)ethanesulfonate

C6H12O4S — CID 87574053

IUPACethyl 2-(oxiran-2-yl)ethanesulfonate
SMILESCCOS(=O)(=O)CCC1CO1
InChIInChI=1S/C6H12O4S/c1-2-10-11(7,8)4-3-6-5-9-6/h6H,2-5H2,1H3
InChIKeyXCHDTNKPOAHHFF-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.14
Rot. Bonds5

About ethyl 2-(oxiran-2-yl)ethanesulfonate

ethyl 2-(oxiran-2-yl)ethanesulfonate (PubChem CID 87574053) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is ethyl 2-(oxiran-2-yl)ethanesulfonate.

Molecular Properties

Compound Nameethyl 2-(oxiran-2-yl)ethanesulfonate
PubChem CID87574053
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameethyl 2-(oxiran-2-yl)ethanesulfonate
SMILESCCOS(=O)(=O)CCC1CO1
InChIInChI=1S/C6H12O4S/c1-2-10-11(7,8)4-3-6-5-9-6/h6H,2-5H2,1H3
InChIKeyXCHDTNKPOAHHFF-UHFFFAOYSA-N
XLogP0.14
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxiran-2-yl)ethanesulfonate?
The IUPAC name of ethyl 2-(oxiran-2-yl)ethanesulfonate (CID 87574053) is ethyl 2-(oxiran-2-yl)ethanesulfonate.
What is the SMILES notation for ethyl 2-(oxiran-2-yl)ethanesulfonate?
The canonical SMILES for ethyl 2-(oxiran-2-yl)ethanesulfonate is CCOS(=O)(=O)CCC1CO1.
What is the InChIKey of ethyl 2-(oxiran-2-yl)ethanesulfonate?
The InChIKey is XCHDTNKPOAHHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-10-11(7,8)4-3-6-5-9-6/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-(oxiran-2-yl)ethanesulfonate?
ethyl 2-(oxiran-2-yl)ethanesulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxiran-2-yl)ethanesulfonate is sourced from PubChem (CID 87574053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).