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

C30H24F7NO5S — CID 122677022

IUPACmethyl 4-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(C#N)c(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C30H24F7NO5S/c1-42-26(39)19-4-5-20(17-38)21(16-19)18-43-28(29(32,33)34,30(35,36)37)23-8-6-22(7-9-23)27(14-2-3-15-27)44(40,41)25-12-10-24(31)11-13-25/h4-13,16H,2-3,14-15,18H2,1H3
InChIKeyFSACVZCIKYAXKO-UHFFFAOYSA-N
MW643.58 g/mol
LogP7.26
Rot. Bonds8

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

methyl 4-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate (PubChem CID 122677022) has the molecular formula C30H24F7NO5S and a molecular weight of 643.58 g/mol. Its IUPAC name is methyl 4-cyano-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-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
PubChem CID122677022
Molecular FormulaC30H24F7NO5S
Molecular Weight643.58 g/mol
Exact Mass643.13
IUPAC Namemethyl 4-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(C#N)c(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C30H24F7NO5S/c1-42-26(39)19-4-5-20(17-38)21(16-19)18-43-28(29(32,33)34,30(35,36)37)23-8-6-22(7-9-23)27(14-2-3-15-27)44(40,41)25-12-10-24(31)11-13-25/h4-13,16H,2-3,14-15,18H2,1H3
InChIKeyFSACVZCIKYAXKO-UHFFFAOYSA-N
XLogP7.26
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-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-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate (CID 122677022) is methyl 4-cyano-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-cyano-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-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate is COC(=O)c1ccc(C#N)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-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
The InChIKey is FSACVZCIKYAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F7NO5S/c1-42-26(39)19-4-5-20(17-38)21(16-19)18-43-28(29(32,33)34,30(35,36)37)23-8-6-22(7-9-23)27(14-2-3-15-27)44(40,41)25-12-10-24(31)11-13-25/h4-13,16H,2-3,14-15,18H2,1H3.
What are the key properties of methyl 4-cyano-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzoate?
methyl 4-cyano-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 643.58 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-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 122677022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).