benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate

C20H19F3O5S — CID 89414067

IUPACbenzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H19F3O5S/c21-20(22,23)16-7-10-18(11-8-16)29(25,26)28-17-9-6-15(12-17)19(24)27-13-14-4-2-1-3-5-14/h1-5,7-8,10-11,15,17H,6,9,12-13H2
InChIKeySRCPIXAMTDBGFN-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.32
Rot. Bonds6

About benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate

benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate (PubChem CID 89414067) has the molecular formula C20H19F3O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
PubChem CID89414067
Molecular FormulaC20H19F3O5S
Molecular Weight428.43 g/mol
Exact Mass428.09
IUPAC Namebenzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H19F3O5S/c21-20(22,23)16-7-10-18(11-8-16)29(25,26)28-17-9-6-15(12-17)19(24)27-13-14-4-2-1-3-5-14/h1-5,7-8,10-11,15,17H,6,9,12-13H2
InChIKeySRCPIXAMTDBGFN-UHFFFAOYSA-N
XLogP4.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.32
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 benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The IUPAC name of benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate (CID 89414067) is benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The canonical SMILES for benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate is O=C(OCc1ccccc1)C1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
The InChIKey is SRCPIXAMTDBGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5S/c21-20(22,23)16-7-10-18(11-8-16)29(25,26)28-17-9-6-15(12-17)19(24)27-13-14-4-2-1-3-5-14/h1-5,7-8,10-11,15,17H,6,9,12-13H2.
What are the key properties of benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate?
benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate has a molecular weight of 428.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(trifluoromethyl)phenyl]sulfonyloxycyclopentane-1-carboxylate is sourced from PubChem (CID 89414067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).