benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate

C15H17F3O5S — CID 126617485

IUPACbenzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(COS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)24(20,21)23-11-14(8-4-5-9-14)13(19)22-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyRCKAPXIOMFDVMQ-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.16
Rot. Bonds6

About benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate

benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate (PubChem CID 126617485) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
PubChem CID126617485
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Namebenzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(COS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)24(20,21)23-11-14(8-4-5-9-14)13(19)22-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyRCKAPXIOMFDVMQ-UHFFFAOYSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 8-(trifluoromethylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethane
CID 144944598
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
(2R)-2-[(1-phenylmethoxycarbonylcyclopentyl)methyl]pentanoic acid
CID 59892210
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
(8-benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate;carbon dioxide
CID 157443185
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate (CID 126617485) is benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate is O=C(OCc1ccccc1)C1(COS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
The InChIKey is RCKAPXIOMFDVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c16-15(17,18)24(20,21)23-11-14(8-4-5-9-14)13(19)22-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate?
benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 126617485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).