2,2-dicyclopropylethyl methanesulfonate

C9H16O3S — CID 23224634

IUPAC2,2-dicyclopropylethyl methanesulfonate
SMILESCS(=O)(=O)OCC(C1CC1)C1CC1
InChIInChI=1S/C9H16O3S/c1-13(10,11)12-6-9(7-2-3-7)8-4-5-8/h7-9H,2-6H2,1H3
InChIKeyANZSZZPTSGDXQI-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.40
Rot. Bonds5

About 2,2-dicyclopropylethyl methanesulfonate

2,2-dicyclopropylethyl methanesulfonate (PubChem CID 23224634) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2,2-dicyclopropylethyl methanesulfonate.

Molecular Properties

Compound Name2,2-dicyclopropylethyl methanesulfonate
PubChem CID23224634
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2,2-dicyclopropylethyl methanesulfonate
SMILESCS(=O)(=O)OCC(C1CC1)C1CC1
InChIInChI=1S/C9H16O3S/c1-13(10,11)12-6-9(7-2-3-7)8-4-5-8/h7-9H,2-6H2,1H3
InChIKeyANZSZZPTSGDXQI-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.40
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 2,2-dicyclopropylethyl methanesulfonate?
The IUPAC name of 2,2-dicyclopropylethyl methanesulfonate (CID 23224634) is 2,2-dicyclopropylethyl methanesulfonate.
What is the SMILES notation for 2,2-dicyclopropylethyl methanesulfonate?
The canonical SMILES for 2,2-dicyclopropylethyl methanesulfonate is CS(=O)(=O)OCC(C1CC1)C1CC1.
What is the InChIKey of 2,2-dicyclopropylethyl methanesulfonate?
The InChIKey is ANZSZZPTSGDXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-13(10,11)12-6-9(7-2-3-7)8-4-5-8/h7-9H,2-6H2,1H3.
What are the key properties of 2,2-dicyclopropylethyl methanesulfonate?
2,2-dicyclopropylethyl methanesulfonate has a molecular weight of 204.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclopropylethyl methanesulfonate is sourced from PubChem (CID 23224634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).