1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene

C27H21F7O3S — CID 118212172

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1
InChIInChI=1S/C27H21F7O3S/c28-22-12-14-23(15-13-22)38(35,36)24(16-4-5-17-24)20-8-10-21(11-9-20)25(26(29,30)31,27(32,33)34)37-18-19-6-2-1-3-7-19/h1-15H,16-18H2
InChIKeyAMGNFVPCFXUUAV-UHFFFAOYSA-N
MW558.52 g/mol
LogP7.38
Rot. Bonds7

About 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene

1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene (PubChem CID 118212172) has the molecular formula C27H21F7O3S and a molecular weight of 558.52 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene
PubChem CID118212172
Molecular FormulaC27H21F7O3S
Molecular Weight558.52 g/mol
Exact Mass558.11
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1
InChIInChI=1S/C27H21F7O3S/c28-22-12-14-23(15-13-22)38(35,36)24(16-4-5-17-24)20-8-10-21(11-9-20)25(26(29,30)31,27(32,33)34)37-18-19-6-2-1-3-7-19/h1-15H,16-18H2
InChIKeyAMGNFVPCFXUUAV-UHFFFAOYSA-N
XLogP7.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene (CID 118212172) is 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
The InChIKey is AMGNFVPCFXUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O3S/c28-22-12-14-23(15-13-22)38(35,36)24(16-4-5-17-24)20-8-10-21(11-9-20)25(26(29,30)31,27(32,33)34)37-18-19-6-2-1-3-7-19/h1-15H,16-18H2.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene has a molecular weight of 558.52 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene is sourced from PubChem (CID 118212172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).