methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate

C12H14O5S — CID 20505545

IUPACmethyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H14O5S/c1-16-12(13)9-7-10(8-9)17-18(14,15)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyUUBFDIZLHUEVEB-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.34
Rot. Bonds4

About methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate

methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate (PubChem CID 20505545) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
PubChem CID20505545
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Namemethyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H14O5S/c1-16-12(13)9-7-10(8-9)17-18(14,15)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyUUBFDIZLHUEVEB-UHFFFAOYSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate (CID 20505545) is methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate is COC(=O)C1CC(OS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate?
The InChIKey is UUBFDIZLHUEVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-16-12(13)9-7-10(8-9)17-18(14,15)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate?
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate is sourced from PubChem (CID 20505545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).