1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene

C28H24F8O4S — CID 118220854

IUPAC1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene
SMILESCOc1cc(F)cc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C28H24F8O4S/c1-39-23-15-18(14-22(30)16-23)17-40-26(27(31,32)33,28(34,35)36)20-6-4-19(5-7-20)25(12-2-3-13-25)41(37,38)24-10-8-21(29)9-11-24/h4-11,14-16H,2-3,12-13,17H2,1H3
InChIKeyONGXTTQBEBGTSE-UHFFFAOYSA-N
MW608.55 g/mol
LogP7.75
Rot. Bonds8

About 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene

1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene (PubChem CID 118220854) has the molecular formula C28H24F8O4S and a molecular weight of 608.55 g/mol. Its IUPAC name is 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene.

Molecular Properties

Compound Name1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene
PubChem CID118220854
Molecular FormulaC28H24F8O4S
Molecular Weight608.55 g/mol
Exact Mass608.13
IUPAC Name1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene
SMILESCOc1cc(F)cc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C28H24F8O4S/c1-39-23-15-18(14-22(30)16-23)17-40-26(27(31,32)33,28(34,35)36)20-6-4-19(5-7-20)25(12-2-3-13-25)41(37,38)24-10-8-21(29)9-11-24/h4-11,14-16H,2-3,12-13,17H2,1H3
InChIKeyONGXTTQBEBGTSE-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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene?
The IUPAC name of 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene (CID 118220854) is 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene.
What is the SMILES notation for 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene?
The canonical SMILES for 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene is COc1cc(F)cc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene?
The InChIKey is ONGXTTQBEBGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8O4S/c1-39-23-15-18(14-22(30)16-23)17-40-26(27(31,32)33,28(34,35)36)20-6-4-19(5-7-20)25(12-2-3-13-25)41(37,38)24-10-8-21(29)9-11-24/h4-11,14-16H,2-3,12-13,17H2,1H3.
What are the key properties of 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene?
1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-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 1-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-5-methoxybenzene is sourced from PubChem (CID 118220854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).