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

C28H25F7O3S — CID 118220777

IUPAC1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene
SMILESCc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H25F7O3S/c1-19-6-2-3-7-20(19)18-38-26(27(30,31)32,28(33,34)35)22-10-8-21(9-11-22)25(16-4-5-17-25)39(36,37)24-14-12-23(29)13-15-24/h2-3,6-15H,4-5,16-18H2,1H3
InChIKeyJQRLHKYSZJBRMY-UHFFFAOYSA-N
MW574.56 g/mol
LogP7.91
Rot. Bonds7

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

1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene (PubChem CID 118220777) has the molecular formula C28H25F7O3S and a molecular weight of 574.56 g/mol. Its IUPAC name is 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene
PubChem CID118220777
Molecular FormulaC28H25F7O3S
Molecular Weight574.56 g/mol
Exact Mass574.14
IUPAC Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene
SMILESCc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H25F7O3S/c1-19-6-2-3-7-20(19)18-38-26(27(30,31)32,28(33,34)35)22-10-8-21(9-11-22)25(16-4-5-17-25)39(36,37)24-14-12-23(29)13-15-24/h2-3,6-15H,4-5,16-18H2,1H3
InChIKeyJQRLHKYSZJBRMY-UHFFFAOYSA-N
XLogP7.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene 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-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene?
The IUPAC name of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene (CID 118220777) is 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene.
What is the SMILES notation for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene?
The canonical SMILES for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene is Cc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene?
The InChIKey is JQRLHKYSZJBRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7O3S/c1-19-6-2-3-7-20(19)18-38-26(27(30,31)32,28(33,34)35)22-10-8-21(9-11-22)25(16-4-5-17-25)39(36,37)24-14-12-23(29)13-15-24/h2-3,6-15H,4-5,16-18H2,1H3.
What are the key properties of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene?
1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene has a molecular weight of 574.56 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-methylbenzene is sourced from PubChem (CID 118220777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).