(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C17H19F3O5S — CID 68793906

IUPAC(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1OC1CCC1
InChIInChI=1S/C17H19F3O5S/c18-17(19,20)13-6-1-2-7-15(13)26(23,24)11-8-12(16(21)22)14(9-11)25-10-4-3-5-10/h1-2,6-7,10-12,14H,3-5,8-9H2,(H,21,22)/t11-,12-,14-/m1/s1
InChIKeyHEANQGBLDBRNDR-YRGRVCCFSA-N
MW392.40 g/mol
LogP3.28
Rot. Bonds5

About (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68793906) has the molecular formula C17H19F3O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID68793906
Molecular FormulaC17H19F3O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1OC1CCC1
InChIInChI=1S/C17H19F3O5S/c18-17(19,20)13-6-1-2-7-15(13)26(23,24)11-8-12(16(21)22)14(9-11)25-10-4-3-5-10/h1-2,6-7,10-12,14H,3-5,8-9H2,(H,21,22)/t11-,12-,14-/m1/s1
InChIKeyHEANQGBLDBRNDR-YRGRVCCFSA-N
XLogP3.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 68793906) is (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1OC1CCC1.
What is the InChIKey of (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is HEANQGBLDBRNDR-YRGRVCCFSA-N. The full InChI is InChI=1S/C17H19F3O5S/c18-17(19,20)13-6-1-2-7-15(13)26(23,24)11-8-12(16(21)22)14(9-11)25-10-4-3-5-10/h1-2,6-7,10-12,14H,3-5,8-9H2,(H,21,22)/t11-,12-,14-/m1/s1.
What are the key properties of (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 392.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68793906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).