1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene

C28H23F9O4S — CID 118220990

IUPAC1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene
SMILESCOc1ccc(F)c(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1F
InChIInChI=1S/C28H23F9O4S/c1-40-23-13-12-22(30)21(24(23)31)16-41-26(27(32,33)34,28(35,36)37)18-6-4-17(5-7-18)25(14-2-3-15-25)42(38,39)20-10-8-19(29)9-11-20/h4-13H,2-3,14-16H2,1H3
InChIKeyXCMRNOHURFFKQU-UHFFFAOYSA-N
MW626.54 g/mol
LogP7.89
Rot. Bonds8

About 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene

1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene (PubChem CID 118220990) has the molecular formula C28H23F9O4S and a molecular weight of 626.54 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene
PubChem CID118220990
Molecular FormulaC28H23F9O4S
Molecular Weight626.54 g/mol
Exact Mass626.12
IUPAC Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene
SMILESCOc1ccc(F)c(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1F
InChIInChI=1S/C28H23F9O4S/c1-40-23-13-12-22(30)21(24(23)31)16-41-26(27(32,33)34,28(35,36)37)18-6-4-17(5-7-18)25(14-2-3-15-25)42(38,39)20-10-8-19(29)9-11-20/h4-13H,2-3,14-16H2,1H3
InChIKeyXCMRNOHURFFKQU-UHFFFAOYSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene 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 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene (CID 118220990) is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene is COc1ccc(F)c(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1F.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene?
The InChIKey is XCMRNOHURFFKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O4S/c1-40-23-13-12-22(30)21(24(23)31)16-41-26(27(32,33)34,28(35,36)37)18-6-4-17(5-7-18)25(14-2-3-15-25)42(38,39)20-10-8-19(29)9-11-20/h4-13H,2-3,14-16H2,1H3.
What are the key properties of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene?
1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 626.54 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 118220990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).