3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid

C28H21F9O5S — CID 118212304

IUPAC3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H21F9O5S/c29-19-8-10-20(11-9-19)43(40,41)25(13-12-16(14-25)24(38)39)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)42-15-21-22(30)2-1-3-23(21)31/h1-11,16H,12-15H2,(H,38,39)
InChIKeyPOHUGWWERDRLAU-UHFFFAOYSA-N
MW640.52 g/mol
LogP7.19
Rot. Bonds8

About 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 118212304) has the molecular formula C28H21F9O5S and a molecular weight of 640.52 g/mol. Its IUPAC name is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID118212304
Molecular FormulaC28H21F9O5S
Molecular Weight640.52 g/mol
Exact Mass640.10
IUPAC Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H21F9O5S/c29-19-8-10-20(11-9-19)43(40,41)25(13-12-16(14-25)24(38)39)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)42-15-21-22(30)2-1-3-23(21)31/h1-11,16H,12-15H2,(H,38,39)
InChIKeyPOHUGWWERDRLAU-UHFFFAOYSA-N
XLogP7.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.52
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-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 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 118212304) is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid is O=C(O)C1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is POHUGWWERDRLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F9O5S/c29-19-8-10-20(11-9-19)43(40,41)25(13-12-16(14-25)24(38)39)17-4-6-18(7-5-17)26(27(32,33)34,28(35,36)37)42-15-21-22(30)2-1-3-23(21)31/h1-11,16H,12-15H2,(H,38,39).
What are the key properties of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid?
3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 640.52 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 118212304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).