methyl (1-methylcyclopropyl)methanesulfonate

C6H12O3S — CID 154632107

IUPACmethyl (1-methylcyclopropyl)methanesulfonate
SMILESCOS(=O)(=O)CC1(C)CC1
InChIInChI=1S/C6H12O3S/c1-6(3-4-6)5-10(7,8)9-2/h3-5H2,1-2H3
InChIKeyVJFDIBLFXDBIDT-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.76
Rot. Bonds3

About methyl (1-methylcyclopropyl)methanesulfonate

methyl (1-methylcyclopropyl)methanesulfonate (PubChem CID 154632107) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is methyl (1-methylcyclopropyl)methanesulfonate.

Molecular Properties

Compound Namemethyl (1-methylcyclopropyl)methanesulfonate
PubChem CID154632107
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namemethyl (1-methylcyclopropyl)methanesulfonate
SMILESCOS(=O)(=O)CC1(C)CC1
InChIInChI=1S/C6H12O3S/c1-6(3-4-6)5-10(7,8)9-2/h3-5H2,1-2H3
InChIKeyVJFDIBLFXDBIDT-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 methyl (1-methylcyclopropyl)methanesulfonate?
The IUPAC name of methyl (1-methylcyclopropyl)methanesulfonate (CID 154632107) is methyl (1-methylcyclopropyl)methanesulfonate.
What is the SMILES notation for methyl (1-methylcyclopropyl)methanesulfonate?
The canonical SMILES for methyl (1-methylcyclopropyl)methanesulfonate is COS(=O)(=O)CC1(C)CC1.
What is the InChIKey of methyl (1-methylcyclopropyl)methanesulfonate?
The InChIKey is VJFDIBLFXDBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6(3-4-6)5-10(7,8)9-2/h3-5H2,1-2H3.
What are the key properties of methyl (1-methylcyclopropyl)methanesulfonate?
methyl (1-methylcyclopropyl)methanesulfonate has a molecular weight of 164.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-methylcyclopropyl)methanesulfonate is sourced from PubChem (CID 154632107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).