1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene

C28H26F6O3S — CID 118220702

IUPAC1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene
SMILESCCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C28H26F6O3S/c1-2-27(28(32,33)34,37-18-23-24(30)6-5-7-25(23)31)20-10-8-19(9-11-20)26(16-3-4-17-26)38(35,36)22-14-12-21(29)13-15-22/h5-15H,2-4,16-18H2,1H3
InChIKeyXTMWJDSPZLRXQW-UHFFFAOYSA-N
MW556.57 g/mol
LogP7.73
Rot. Bonds8

About 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene

1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene (PubChem CID 118220702) has the molecular formula C28H26F6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene
PubChem CID118220702
Molecular FormulaC28H26F6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene
SMILESCCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C28H26F6O3S/c1-2-27(28(32,33)34,37-18-23-24(30)6-5-7-25(23)31)20-10-8-19(9-11-20)26(16-3-4-17-26)38(35,36)22-14-12-21(29)13-15-22/h5-15H,2-4,16-18H2,1H3
InChIKeyXTMWJDSPZLRXQW-UHFFFAOYSA-N
XLogP7.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene (CID 118220702) is 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene is CCC(OCc1c(F)cccc1F)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
The InChIKey is XTMWJDSPZLRXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O3S/c1-2-27(28(32,33)34,37-18-23-24(30)6-5-7-25(23)31)20-10-8-19(9-11-20)26(16-3-4-17-26)38(35,36)22-14-12-21(29)13-15-22/h5-15H,2-4,16-18H2,1H3.
What are the key properties of 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene has a molecular weight of 556.57 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118220702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).