[3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate

C14H17ClO5S — CID 139922871

IUPAC[3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate
SMILESCC1C(COC(=O)c2ccccc2)CC1OS(=O)(=O)CCl
InChIInChI=1S/C14H17ClO5S/c1-10-12(7-13(10)20-21(17,18)9-15)8-19-14(16)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
InChIKeyDXBRBRLYSYSXBP-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.41
Rot. Bonds6

About [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate

[3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate (PubChem CID 139922871) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate
PubChem CID139922871
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Name[3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate
SMILESCC1C(COC(=O)c2ccccc2)CC1OS(=O)(=O)CCl
InChIInChI=1S/C14H17ClO5S/c1-10-12(7-13(10)20-21(17,18)9-15)8-19-14(16)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
InChIKeyDXBRBRLYSYSXBP-UHFFFAOYSA-N
XLogP2.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
(2-methylcyclopropyl)methyl 3-chlorobenzoate
CID 86890031
[(1R,2S,3S,5S)-3-amino-5-benzoyloxy-2-fluorocyclopentyl]methyl benzoate
CID 10360962
ethyl benzoate;sulfuryl dichloride
CID 159512060
[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
CID 159037997

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate?
The IUPAC name of [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate (CID 139922871) is [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate.
What is the SMILES notation for [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate?
The canonical SMILES for [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate is CC1C(COC(=O)c2ccccc2)CC1OS(=O)(=O)CCl.
What is the InChIKey of [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate?
The InChIKey is DXBRBRLYSYSXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-10-12(7-13(10)20-21(17,18)9-15)8-19-14(16)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3.
What are the key properties of [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate?
[3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate has a molecular weight of 332.81 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethylsulfonyloxy)-2-methylcyclobutyl]methyl benzoate is sourced from PubChem (CID 139922871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).