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

C29H24F8O5S — CID 118220822

IUPACmethyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(F)c(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C29H24F8O5S/c1-41-25(38)18-4-13-24(31)19(16-18)17-42-27(28(32,33)34,29(35,36)37)21-7-5-20(6-8-21)26(14-2-3-15-26)43(39,40)23-11-9-22(30)10-12-23/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyKEEMIANRNBPALU-UHFFFAOYSA-N
MW636.56 g/mol
LogP7.53
Rot. Bonds8

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

methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate (PubChem CID 118220822) has the molecular formula C29H24F8O5S and a molecular weight of 636.56 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
PubChem CID118220822
Molecular FormulaC29H24F8O5S
Molecular Weight636.56 g/mol
Exact Mass636.12
IUPAC Namemethyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(F)c(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C29H24F8O5S/c1-41-25(38)18-4-13-24(31)19(16-18)17-42-27(28(32,33)34,29(35,36)37)21-7-5-20(6-8-21)26(14-2-3-15-26)43(39,40)23-11-9-22(30)10-12-23/h4-13,16H,2-3,14-15,17H2,1H3
InChIKeyKEEMIANRNBPALU-UHFFFAOYSA-N
XLogP7.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate (CID 118220822) is methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate is COC(=O)c1ccc(F)c(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 methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
The InChIKey is KEEMIANRNBPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F8O5S/c1-41-25(38)18-4-13-24(31)19(16-18)17-42-27(28(32,33)34,29(35,36)37)21-7-5-20(6-8-21)26(14-2-3-15-26)43(39,40)23-11-9-22(30)10-12-23/h4-13,16H,2-3,14-15,17H2,1H3.
What are the key properties of methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate has a molecular weight of 636.56 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 118220822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).