cyclopropylmethyl ethanesulfonate

C6H12O3S — CID 139839990

IUPACcyclopropylmethyl ethanesulfonate
SMILESCCS(=O)(=O)OCC1CC1
InChIInChI=1S/C6H12O3S/c1-2-10(7,8)9-5-6-3-4-6/h6H,2-5H2,1H3
InChIKeyWXYLLDBFICQWOD-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.76
Rot. Bonds4

About cyclopropylmethyl ethanesulfonate

cyclopropylmethyl ethanesulfonate (PubChem CID 139839990) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is cyclopropylmethyl ethanesulfonate.

Molecular Properties

Compound Namecyclopropylmethyl ethanesulfonate
PubChem CID139839990
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namecyclopropylmethyl ethanesulfonate
SMILESCCS(=O)(=O)OCC1CC1
InChIInChI=1S/C6H12O3S/c1-2-10(7,8)9-5-6-3-4-6/h6H,2-5H2,1H3
InChIKeyWXYLLDBFICQWOD-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclopropylmethyl ethanesulfonate?
The IUPAC name of cyclopropylmethyl ethanesulfonate (CID 139839990) is cyclopropylmethyl ethanesulfonate.
What is the SMILES notation for cyclopropylmethyl ethanesulfonate?
The canonical SMILES for cyclopropylmethyl ethanesulfonate is CCS(=O)(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl ethanesulfonate?
The InChIKey is WXYLLDBFICQWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-2-10(7,8)9-5-6-3-4-6/h6H,2-5H2,1H3.
What are the key properties of cyclopropylmethyl ethanesulfonate?
cyclopropylmethyl ethanesulfonate has a molecular weight of 164.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl ethanesulfonate is sourced from PubChem (CID 139839990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).