[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate

C7H14O4S — CID 166571378

IUPAC[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate
SMILESCCS(=O)(=O)O[C@H](C)[C@@H]1O[C@@H]1C
InChIInChI=1S/C7H14O4S/c1-4-12(8,9)11-6(3)7-5(2)10-7/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1
InChIKeyMIMLYUDMVNNLSH-FSDSQADBSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds4

About [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate

[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate (PubChem CID 166571378) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate
PubChem CID166571378
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate
SMILESCCS(=O)(=O)O[C@H](C)[C@@H]1O[C@@H]1C
InChIInChI=1S/C7H14O4S/c1-4-12(8,9)11-6(3)7-5(2)10-7/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1
InChIKeyMIMLYUDMVNNLSH-FSDSQADBSA-N
XLogP0.53
TPSA55.90 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 ≤ 50.53
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'}

Analyze [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate?
The IUPAC name of [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate (CID 166571378) is [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate.
What is the SMILES notation for [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate?
The canonical SMILES for [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate is CCS(=O)(=O)O[C@H](C)[C@@H]1O[C@@H]1C.
What is the InChIKey of [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate?
The InChIKey is MIMLYUDMVNNLSH-FSDSQADBSA-N. The full InChI is InChI=1S/C7H14O4S/c1-4-12(8,9)11-6(3)7-5(2)10-7/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate?
[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] ethanesulfonate is sourced from PubChem (CID 166571378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).