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

C34H27F7O4S — CID 118220697

IUPAC[4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H27F7O4S/c35-28-16-18-29(19-17-28)46(43,44)31(20-4-5-21-31)26-12-14-27(15-13-26)32(33(36,37)38,34(39,40)41)45-22-23-8-10-25(11-9-23)30(42)24-6-2-1-3-7-24/h1-3,6-19H,4-5,20-22H2
InChIKeyMYYVCEJUDKJDTJ-UHFFFAOYSA-N
MW664.64 g/mol
LogP8.84
Rot. Bonds9

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

[4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone (PubChem CID 118220697) has the molecular formula C34H27F7O4S and a molecular weight of 664.64 g/mol. Its IUPAC name is [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone
PubChem CID118220697
Molecular FormulaC34H27F7O4S
Molecular Weight664.64 g/mol
Exact Mass664.15
IUPAC Name[4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(COC(c2ccc(C3(S(=O)(=O)c4ccc(F)cc4)CCCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H27F7O4S/c35-28-16-18-29(19-17-28)46(43,44)31(20-4-5-21-31)26-12-14-27(15-13-26)32(33(36,37)38,34(39,40)41)45-22-23-8-10-25(11-9-23)30(42)24-6-2-1-3-7-24/h1-3,6-19H,4-5,20-22H2
InChIKeyMYYVCEJUDKJDTJ-UHFFFAOYSA-N
XLogP8.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.64
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone (CID 118220697) is [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone is O=C(c1ccccc1)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 [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone?
The InChIKey is MYYVCEJUDKJDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F7O4S/c35-28-16-18-29(19-17-28)46(43,44)31(20-4-5-21-31)26-12-14-27(15-13-26)32(33(36,37)38,34(39,40)41)45-22-23-8-10-25(11-9-23)30(42)24-6-2-1-3-7-24/h1-3,6-19H,4-5,20-22H2.
What are the key properties of [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone?
[4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone has a molecular weight of 664.64 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenyl]-phenylmethanone is sourced from PubChem (CID 118220697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).