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

C28H24F8O4S — CID 118220838

IUPAC4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene
SMILESCOc1ccc(F)cc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H24F8O4S/c1-39-24-13-10-22(30)16-18(24)17-40-26(27(31,32)33,28(34,35)36)20-6-4-19(5-7-20)25(14-2-3-15-25)41(37,38)23-11-8-21(29)9-12-23/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyXUKIKMRWXFZRBX-UHFFFAOYSA-N
MW608.55 g/mol
LogP7.75
Rot. Bonds8

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

4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene (PubChem CID 118220838) has the molecular formula C28H24F8O4S and a molecular weight of 608.55 g/mol. Its IUPAC name is 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene
PubChem CID118220838
Molecular FormulaC28H24F8O4S
Molecular Weight608.55 g/mol
Exact Mass608.13
IUPAC Name4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene
SMILESCOc1ccc(F)cc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H24F8O4S/c1-39-24-13-10-22(30)16-18(24)17-40-26(27(31,32)33,28(34,35)36)20-6-4-19(5-7-20)25(14-2-3-15-25)41(37,38)23-11-8-21(29)9-12-23/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyXUKIKMRWXFZRBX-UHFFFAOYSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene with MolForge

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
US9771320, Example 58
CID 118220764
US9771320, Example 62
CID 118220765
US9771320, Example 57
CID 118220777
US9771320, Example 4
CID 118220809
US9771320, Example 97
CID 118220850
US9771320, Example 13
CID 118220919
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 24
CID 118212605
US9771320, Example 1
CID 118212778
US9771320, Example 73
CID 118220699

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene?
The IUPAC name of 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene (CID 118220838) is 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene.
What is the SMILES notation for 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene?
The canonical SMILES for 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene is COc1ccc(F)cc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene?
The InChIKey is XUKIKMRWXFZRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8O4S/c1-39-24-13-10-22(30)16-18(24)17-40-26(27(31,32)33,28(34,35)36)20-6-4-19(5-7-20)25(14-2-3-15-25)41(37,38)23-11-8-21(29)9-12-23/h4-13,16H,2-3,14-15,17H2,1H3.
What are the key properties of 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene?
4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene has a molecular weight of 608.55 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-1-methoxybenzene is sourced from PubChem (CID 118220838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).