trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid

C12H12F2O4S — CID 122439689

IUPACtrans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H12F2O4S/c13-7-2-1-3-9(4-7)19(17,18)11-6-8(14)5-10(11)12(15)16/h1-4,8,10-11H,5-6H2,(H,15,16)/t8-,10-,11?/m1/s1
InChIKeyNEIGCYXEWIQNEH-TZIJJQLOSA-N
MW290.29 g/mol
LogP1.80
Rot. Bonds3

About trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid

trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 122439689) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID122439689
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Nametrans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H12F2O4S/c13-7-2-1-3-9(4-7)19(17,18)11-6-8(14)5-10(11)12(15)16/h1-4,8,10-11H,5-6H2,(H,15,16)/t8-,10-,11?/m1/s1
InChIKeyNEIGCYXEWIQNEH-TZIJJQLOSA-N
XLogP1.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 122439689) is trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is NEIGCYXEWIQNEH-TZIJJQLOSA-N. The full InChI is InChI=1S/C12H12F2O4S/c13-7-2-1-3-9(4-7)19(17,18)11-6-8(14)5-10(11)12(15)16/h1-4,8,10-11H,5-6H2,(H,15,16)/t8-,10-,11?/m1/s1.
What are the key properties of trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 122439689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).