[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate

C7H14O5S — CID 87381490

IUPAC[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
SMILESCOCC(COS(C)(=O)=O)[C@@H]1CO1
InChIInChI=1S/C7H14O5S/c1-10-3-6(7-5-11-7)4-12-13(2,8)9/h6-7H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyZNGNZOXWSYUIDT-MLWJPKLSSA-N
MW210.25 g/mol
LogP-0.38
Rot. Bonds6

About [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate

[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate (PubChem CID 87381490) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
PubChem CID87381490
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate
SMILESCOCC(COS(C)(=O)=O)[C@@H]1CO1
InChIInChI=1S/C7H14O5S/c1-10-3-6(7-5-11-7)4-12-13(2,8)9/h6-7H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyZNGNZOXWSYUIDT-MLWJPKLSSA-N
XLogP-0.38
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate?
The IUPAC name of [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate (CID 87381490) is [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate.
What is the SMILES notation for [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate?
The canonical SMILES for [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate is COCC(COS(C)(=O)=O)[C@@H]1CO1.
What is the InChIKey of [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate?
The InChIKey is ZNGNZOXWSYUIDT-MLWJPKLSSA-N. The full InChI is InChI=1S/C7H14O5S/c1-10-3-6(7-5-11-7)4-12-13(2,8)9/h6-7H,3-5H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate?
[3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate has a molecular weight of 210.25 g/mol, XLogP of -0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[(2R)-oxiran-2-yl]propyl] methanesulfonate is sourced from PubChem (CID 87381490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).