benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate

C17H21F3O5S — CID 135329157

IUPACbenzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate
SMILESO=C(CCC1CCCCC1OS(=O)(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H21F3O5S/c18-17(19,20)26(22,23)25-15-9-5-4-8-14(15)10-11-16(21)24-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyFMTPKHNREYESGG-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.93
Rot. Bonds7

About benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate

benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate (PubChem CID 135329157) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate
PubChem CID135329157
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Namebenzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate
SMILESO=C(CCC1CCCCC1OS(=O)(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H21F3O5S/c18-17(19,20)26(22,23)25-15-9-5-4-8-14(15)10-11-16(21)24-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyFMTPKHNREYESGG-UHFFFAOYSA-N
XLogP3.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.93
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 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate
CID 86620197
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
2-(3-oxo-3-phenylmethoxypropyl)piperidine-1-carboxylate
CID 46942259
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl 3-(5-oxo-1,3-oxazolidin-4-yl)propanoate
CID 166811067
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate?
The IUPAC name of benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate (CID 135329157) is benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate.
What is the SMILES notation for benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate?
The canonical SMILES for benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate is O=C(CCC1CCCCC1OS(=O)(=O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate?
The InChIKey is FMTPKHNREYESGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S/c18-17(19,20)26(22,23)25-15-9-5-4-8-14(15)10-11-16(21)24-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2.
What are the key properties of benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate?
benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate has a molecular weight of 394.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(trifluoromethylsulfonyloxy)cyclohexyl]propanoate is sourced from PubChem (CID 135329157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).