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

C27H21F9O3S — CID 118220850

IUPAC1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C27H21F9O3S/c28-19-10-12-20(13-11-19)40(37,38)24(14-1-2-15-24)17-6-8-18(9-7-17)25(26(31,32)33,27(34,35)36)39-16-21-22(29)4-3-5-23(21)30/h3-13H,1-2,14-16H2
InChIKeyVCGZXUITPFWUPQ-UHFFFAOYSA-N
MW596.51 g/mol
LogP7.88
Rot. Bonds7

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

1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (PubChem CID 118220850) has the molecular formula C27H21F9O3S and a molecular weight of 596.51 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
PubChem CID118220850
Molecular FormulaC27H21F9O3S
Molecular Weight596.51 g/mol
Exact Mass596.11
IUPAC Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C27H21F9O3S/c28-19-10-12-20(13-11-19)40(37,38)24(14-1-2-15-24)17-6-8-18(9-7-17)25(26(31,32)33,27(34,35)36)39-16-21-22(29)4-3-5-23(21)30/h3-13H,1-2,14-16H2
InChIKeyVCGZXUITPFWUPQ-UHFFFAOYSA-N
XLogP7.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.51
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
US9771320, Example 74
CID 118220716
US9771320, Example 60
CID 118220756
US9771320, Example 58
CID 118220764
US9771320, Example 62
CID 118220765
US9771320, Example 64
CID 118220767
US9771320, Example 48
CID 118220774
US9771320, Example 59
CID 118220776
US9771320, Example 57
CID 118220777
US9771320, Example 49
CID 118220789

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (CID 118220850) is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The InChIKey is VCGZXUITPFWUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F9O3S/c28-19-10-12-20(13-11-19)40(37,38)24(14-1-2-15-24)17-6-8-18(9-7-17)25(26(31,32)33,27(34,35)36)39-16-21-22(29)4-3-5-23(21)30/h3-13H,1-2,14-16H2.
What are the key properties of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene has a molecular weight of 596.51 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118220850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).