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

C28H25F7O5S2 — CID 118220699

IUPAC1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H25F7O5S2/c1-41(36,37)23-12-4-19(5-13-23)18-40-26(27(30,31)32,28(33,34)35)21-8-6-20(7-9-21)25(16-2-3-17-25)42(38,39)24-14-10-22(29)11-15-24/h4-15H,2-3,16-18H2,1H3
InChIKeyBESWFCIFDKNTDW-UHFFFAOYSA-N
MW638.62 g/mol
LogP7.01
Rot. Bonds8

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

1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene (PubChem CID 118220699) has the molecular formula C28H25F7O5S2 and a molecular weight of 638.62 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-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene
PubChem CID118220699
Molecular FormulaC28H25F7O5S2
Molecular Weight638.62 g/mol
Exact Mass638.10
IUPAC Name1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H25F7O5S2/c1-41(36,37)23-12-4-19(5-13-23)18-40-26(27(30,31)32,28(33,34)35)21-8-6-20(7-9-21)25(16-2-3-17-25)42(38,39)24-14-10-22(29)11-15-24/h4-15H,2-3,16-18H2,1H3
InChIKeyBESWFCIFDKNTDW-UHFFFAOYSA-N
XLogP7.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methylsulfonylbenzene?
The IUPAC name of 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene (CID 118220699) is 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene.
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-methylsulfonylbenzene?
The canonical SMILES for 1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(COC(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]oxymethyl]-4-methylsulfonylbenzene?
The InChIKey is BESWFCIFDKNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7O5S2/c1-41(36,37)23-12-4-19(5-13-23)18-40-26(27(30,31)32,28(33,34)35)21-8-6-20(7-9-21)25(16-2-3-17-25)42(38,39)24-14-10-22(29)11-15-24/h4-15H,2-3,16-18H2,1H3.
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]-4-methylsulfonylbenzene?
1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-4-methylsulfonylbenzene has a molecular weight of 638.62 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylsulfonylbenzene is sourced from PubChem (CID 118220699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).