1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene

C26H21F7O3S — CID 118220919

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H21F7O3S/c27-20-12-14-22(15-13-20)37(34,35)23(16-4-5-17-23)18-8-10-19(11-9-18)24(25(28,29)30,26(31,32)33)36-21-6-2-1-3-7-21/h1-3,6-15H,4-5,16-17H2
InChIKeyISZZQXCPQRACKU-UHFFFAOYSA-N
MW546.50 g/mol
LogP7.47
Rot. Bonds6

About 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene (PubChem CID 118220919) has the molecular formula C26H21F7O3S and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene
PubChem CID118220919
Molecular FormulaC26H21F7O3S
Molecular Weight546.50 g/mol
Exact Mass546.11
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H21F7O3S/c27-20-12-14-22(15-13-20)37(34,35)23(16-4-5-17-23)18-8-10-19(11-9-18)24(25(28,29)30,26(31,32)33)36-21-6-2-1-3-7-21/h1-3,6-15H,4-5,16-17H2
InChIKeyISZZQXCPQRACKU-UHFFFAOYSA-N
XLogP7.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene (CID 118220919) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene?
The InChIKey is ISZZQXCPQRACKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7O3S/c27-20-12-14-22(15-13-20)37(34,35)23(16-4-5-17-23)18-8-10-19(11-9-18)24(25(28,29)30,26(31,32)33)36-21-6-2-1-3-7-21/h1-3,6-15H,4-5,16-17H2.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene has a molecular weight of 546.50 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)benzene is sourced from PubChem (CID 118220919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).