ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate

C16H22O5S — CID 88851532

IUPACethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(OS(C)(=O)=O)C2CCCC2)cc1
InChIInChI=1S/C16H22O5S/c1-3-20-16(17)14-10-8-13(9-11-14)15(21-22(2,18)19)12-6-4-5-7-12/h8-12,15H,3-7H2,1-2H3
InChIKeyGFSZGTUZCQIWIG-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate

ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate (PubChem CID 88851532) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate
PubChem CID88851532
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Nameethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(OS(C)(=O)=O)C2CCCC2)cc1
InChIInChI=1S/C16H22O5S/c1-3-20-16(17)14-10-8-13(9-11-14)15(21-22(2,18)19)12-6-4-5-7-12/h8-12,15H,3-7H2,1-2H3
InChIKeyGFSZGTUZCQIWIG-UHFFFAOYSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.07
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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Related Compounds

ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate
CID 45112645
[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
CID 102620658
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate
CID 129391252
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
CID 86662015
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate?
The IUPAC name of ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate (CID 88851532) is ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate.
What is the SMILES notation for ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate?
The canonical SMILES for ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate is CCOC(=O)c1ccc(C(OS(C)(=O)=O)C2CCCC2)cc1.
What is the InChIKey of ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate?
The InChIKey is GFSZGTUZCQIWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-3-20-16(17)14-10-8-13(9-11-14)15(21-22(2,18)19)12-6-4-5-7-12/h8-12,15H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate?
ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate has a molecular weight of 326.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate is sourced from PubChem (CID 88851532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).