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

C27H23F7O3S — CID 118220788

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene
SMILESCc1ccc(OC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F7O3S/c1-18-4-12-22(13-5-18)37-25(26(29,30)31,27(32,33)34)20-8-6-19(7-9-20)24(16-2-3-17-24)38(35,36)23-14-10-21(28)11-15-23/h4-15H,2-3,16-17H2,1H3
InChIKeyKJKAYHCAEWVKOE-UHFFFAOYSA-N
MW560.53 g/mol
LogP7.78
Rot. Bonds6

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

1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene (PubChem CID 118220788) has the molecular formula C27H23F7O3S and a molecular weight of 560.53 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene
PubChem CID118220788
Molecular FormulaC27H23F7O3S
Molecular Weight560.53 g/mol
Exact Mass560.13
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene
SMILESCc1ccc(OC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F7O3S/c1-18-4-12-22(13-5-18)37-25(26(29,30)31,27(32,33)34)20-8-6-19(7-9-20)24(16-2-3-17-24)38(35,36)23-14-10-21(28)11-15-23/h4-15H,2-3,16-17H2,1H3
InChIKeyKJKAYHCAEWVKOE-UHFFFAOYSA-N
XLogP7.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 57.78
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]oxy-4-methylbenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene (CID 118220788) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-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]oxy-4-methylbenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene is Cc1ccc(OC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene?
The InChIKey is KJKAYHCAEWVKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7O3S/c1-18-4-12-22(13-5-18)37-25(26(29,30)31,27(32,33)34)20-8-6-19(7-9-20)24(16-2-3-17-24)38(35,36)23-14-10-21(28)11-15-23/h4-15H,2-3,16-17H2,1H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxy-4-methylbenzene has a molecular weight of 560.53 g/mol, XLogP of 7.78, 6 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]oxy-4-methylbenzene is sourced from PubChem (CID 118220788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).