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

C28H22F10O4S — CID 118220765

IUPAC1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C28H22F10O4S/c29-21-11-13-22(14-12-21)43(39,40)24(15-3-4-16-24)19-7-9-20(10-8-19)25(26(30,31)32,27(33,34)35)41-17-18-5-1-2-6-23(18)42-28(36,37)38/h1-2,5-14H,3-4,15-17H2
InChIKeyLKEFVRSHLPQXBX-UHFFFAOYSA-N
MW644.53 g/mol
LogP8.50
Rot. Bonds8

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

1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene (PubChem CID 118220765) has the molecular formula C28H22F10O4S and a molecular weight of 644.53 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-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene
PubChem CID118220765
Molecular FormulaC28H22F10O4S
Molecular Weight644.53 g/mol
Exact Mass644.11
IUPAC Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C28H22F10O4S/c29-21-11-13-22(14-12-21)43(39,40)24(15-3-4-16-24)19-7-9-20(10-8-19)25(26(30,31)32,27(33,34)35)41-17-18-5-1-2-6-23(18)42-28(36,37)38/h1-2,5-14H,3-4,15-17H2
InChIKeyLKEFVRSHLPQXBX-UHFFFAOYSA-N
XLogP8.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.53
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(trifluoromethoxy)benzene?
The IUPAC name of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene (CID 118220765) is 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene.
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-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
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-(trifluoromethoxy)benzene?
The InChIKey is LKEFVRSHLPQXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F10O4S/c29-21-11-13-22(14-12-21)43(39,40)24(15-3-4-16-24)19-7-9-20(10-8-19)25(26(30,31)32,27(33,34)35)41-17-18-5-1-2-6-23(18)42-28(36,37)38/h1-2,5-14H,3-4,15-17H2.
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-(trifluoromethoxy)benzene?
1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-2-(trifluoromethoxy)benzene has a molecular weight of 644.53 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-(trifluoromethoxy)benzene is sourced from PubChem (CID 118220765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).