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

C28H22F10O3S — CID 118220707

IUPAC1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C28H22F10O3S/c29-22-11-13-23(14-12-22)42(39,40)24(15-1-2-16-24)19-7-9-20(10-8-19)25(27(33,34)35,28(36,37)38)41-17-18-3-5-21(6-4-18)26(30,31)32/h3-14H,1-2,15-17H2
InChIKeyDWLJNHCRFJJNRO-UHFFFAOYSA-N
MW628.53 g/mol
LogP8.62
Rot. Bonds7

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

1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)benzene (PubChem CID 118220707) has the molecular formula C28H22F10O3S and a molecular weight of 628.53 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]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)benzene
PubChem CID118220707
Molecular FormulaC28H22F10O3S
Molecular Weight628.53 g/mol
Exact Mass628.11
IUPAC Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(C(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C28H22F10O3S/c29-22-11-13-23(14-12-22)42(39,40)24(15-1-2-16-24)19-7-9-20(10-8-19)25(27(33,34)35,28(36,37)38)41-17-18-3-5-21(6-4-18)26(30,31)32/h3-14H,1-2,15-17H2
InChIKeyDWLJNHCRFJJNRO-UHFFFAOYSA-N
XLogP8.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)benzene (CID 118220707) is 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)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]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(C(F)(F)F)cc3)(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]-4-(trifluoromethyl)benzene?
The InChIKey is DWLJNHCRFJJNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F10O3S/c29-22-11-13-23(14-12-22)42(39,40)24(15-1-2-16-24)19-7-9-20(10-8-19)25(27(33,34)35,28(36,37)38)41-17-18-3-5-21(6-4-18)26(30,31)32/h3-14H,1-2,15-17H2.
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]-4-(trifluoromethyl)benzene?
1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-(trifluoromethyl)benzene has a molecular weight of 628.53 g/mol, XLogP of 8.62, 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]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 118220707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).