1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene

C27H22F6O3S — CID 118212778

IUPAC1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1
InChIInChI=1S/C27H22F6O3S/c28-26(29,30)25(27(31,32)33,36-19-20-9-3-1-4-10-20)22-15-13-21(14-16-22)24(17-7-8-18-24)37(34,35)23-11-5-2-6-12-23/h1-16H,17-19H2
InChIKeyHQLXUGCEZWIYMH-UHFFFAOYSA-N
MW540.53 g/mol
LogP7.24
Rot. Bonds7

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

1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene (PubChem CID 118212778) has the molecular formula C27H22F6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene
PubChem CID118212778
Molecular FormulaC27H22F6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Name1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1
InChIInChI=1S/C27H22F6O3S/c28-26(29,30)25(27(31,32)33,36-19-20-9-3-1-4-10-20)22-15-13-21(14-16-22)24(17-7-8-18-24)37(34,35)23-11-5-2-6-12-23/h1-16H,17-19H2
InChIKeyHQLXUGCEZWIYMH-UHFFFAOYSA-N
XLogP7.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 57.24
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-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
The IUPAC name of 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene (CID 118212778) is 1-[1-(benzenesulfonyl)cyclopent-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-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
The canonical SMILES for 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene is O=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
The InChIKey is HQLXUGCEZWIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6O3S/c28-26(29,30)25(27(31,32)33,36-19-20-9-3-1-4-10-20)22-15-13-21(14-16-22)24(17-7-8-18-24)37(34,35)23-11-5-2-6-12-23/h1-16H,17-19H2.
What are the key properties of 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene?
1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene has a molecular weight of 540.53 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzene is sourced from PubChem (CID 118212778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).