2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate

C7H14O4S — CID 101237173

IUPAC2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate
SMILESCC[C@H]1O[C@@H]1CCOS(C)(=O)=O
InChIInChI=1S/C7H14O4S/c1-3-6-7(11-6)4-5-10-12(2,8)9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyXXFRKUKLYAFNRX-RNFRBKRXSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds5

About 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate

2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate (PubChem CID 101237173) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate
PubChem CID101237173
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate
SMILESCC[C@H]1O[C@@H]1CCOS(C)(=O)=O
InChIInChI=1S/C7H14O4S/c1-3-6-7(11-6)4-5-10-12(2,8)9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyXXFRKUKLYAFNRX-RNFRBKRXSA-N
XLogP0.53
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate (CID 101237173) is 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate is CC[C@H]1O[C@@H]1CCOS(C)(=O)=O.
What is the InChIKey of 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate?
The InChIKey is XXFRKUKLYAFNRX-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-6-7(11-6)4-5-10-12(2,8)9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate?
2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-ethyloxiran-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 101237173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).