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

C29H25F7O5S — CID 118220708

IUPACmethyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H25F7O5S/c1-40-25(37)20-6-4-19(5-7-20)18-41-27(28(31,32)33,29(34,35)36)22-10-8-21(9-11-22)26(16-2-3-17-26)42(38,39)24-14-12-23(30)13-15-24/h4-15H,2-3,16-18H2,1H3
InChIKeySOEUUZRWXBNVBX-UHFFFAOYSA-N
MW618.57 g/mol
LogP7.39
Rot. Bonds8

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

methyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate (PubChem CID 118220708) has the molecular formula C29H25F7O5S and a molecular weight of 618.57 g/mol. Its IUPAC name is methyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
PubChem CID118220708
Molecular FormulaC29H25F7O5S
Molecular Weight618.57 g/mol
Exact Mass618.13
IUPAC Namemethyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H25F7O5S/c1-40-25(37)20-6-4-19(5-7-20)18-41-27(28(31,32)33,29(34,35)36)22-10-8-21(9-11-22)26(16-2-3-17-26)42(38,39)24-14-12-23(30)13-15-24/h4-15H,2-3,16-18H2,1H3
InChIKeySOEUUZRWXBNVBX-UHFFFAOYSA-N
XLogP7.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[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-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate (CID 118220708) is methyl 4-[[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-[[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-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate is COC(=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 methyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
The InChIKey is SOEUUZRWXBNVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F7O5S/c1-40-25(37)20-6-4-19(5-7-20)18-41-27(28(31,32)33,29(34,35)36)22-10-8-21(9-11-22)26(16-2-3-17-26)42(38,39)24-14-12-23(30)13-15-24/h4-15H,2-3,16-18H2,1H3.
What are the key properties of methyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
methyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate has a molecular weight of 618.57 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 118220708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).