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

C26H27F7O4S — CID 118220755

IUPAC4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCC3CCOCC3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H27F7O4S/c27-21-7-9-22(10-8-21)38(34,35)23(13-1-2-14-23)19-3-5-20(6-4-19)24(25(28,29)30,26(31,32)33)37-17-18-11-15-36-16-12-18/h3-10,18H,1-2,11-17H2
InChIKeyLMTBSAWHSJJQQK-UHFFFAOYSA-N
MW568.55 g/mol
LogP6.83
Rot. Bonds7

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

4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane (PubChem CID 118220755) has the molecular formula C26H27F7O4S and a molecular weight of 568.55 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]oxane.

Molecular Properties

Compound Name4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane
PubChem CID118220755
Molecular FormulaC26H27F7O4S
Molecular Weight568.55 g/mol
Exact Mass568.15
IUPAC Name4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCC3CCOCC3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H27F7O4S/c27-21-7-9-22(10-8-21)38(34,35)23(13-1-2-14-23)19-3-5-20(6-4-19)24(25(28,29)30,26(31,32)33)37-17-18-11-15-36-16-12-18/h3-10,18H,1-2,11-17H2
InChIKeyLMTBSAWHSJJQQK-UHFFFAOYSA-N
XLogP6.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 56.83
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]oxane?
The IUPAC name of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane (CID 118220755) is 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane.
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]oxane?
The canonical SMILES for 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCC3CCOCC3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane?
The InChIKey is LMTBSAWHSJJQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7O4S/c27-21-7-9-22(10-8-21)38(34,35)23(13-1-2-14-23)19-3-5-20(6-4-19)24(25(28,29)30,26(31,32)33)37-17-18-11-15-36-16-12-18/h3-10,18H,1-2,11-17H2.
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]oxane?
4-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]oxane has a molecular weight of 568.55 g/mol, XLogP of 6.83, 7 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]oxane is sourced from PubChem (CID 118220755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).