1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

C24H24F6O3S — CID 118220913

IUPAC1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CC=CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H24F6O3S/c1-2-3-17-33-22(23(25,26)27,24(28,29)30)19-13-11-18(12-14-19)21(15-7-8-16-21)34(31,32)20-9-5-4-6-10-20/h4-14H,2-3,15-17H2,1H3
InChIKeyUKQRPNYEMLAWCX-UHFFFAOYSA-N
MW506.51 g/mol
LogP6.84
Rot. Bonds8

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

1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene (PubChem CID 118220913) has the molecular formula C24H24F6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
PubChem CID118220913
Molecular FormulaC24H24F6O3S
Molecular Weight506.51 g/mol
Exact Mass506.14
IUPAC Name1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
SMILESCCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CC=CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H24F6O3S/c1-2-3-17-33-22(23(25,26)27,24(28,29)30)19-13-11-18(12-14-19)21(15-7-8-16-21)34(31,32)20-9-5-4-6-10-20/h4-14H,2-3,15-17H2,1H3
InChIKeyUKQRPNYEMLAWCX-UHFFFAOYSA-N
XLogP6.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The IUPAC name of 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene (CID 118220913) is 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The canonical SMILES for 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene is CCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CC=CC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
The InChIKey is UKQRPNYEMLAWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O3S/c1-2-3-17-33-22(23(25,26)27,24(28,29)30)19-13-11-18(12-14-19)21(15-7-8-16-21)34(31,32)20-9-5-4-6-10-20/h4-14H,2-3,15-17H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene?
1-[1-(benzenesulfonyl)cyclopent-3-en-1-yl]-4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene has a molecular weight of 506.51 g/mol, XLogP of 6.84, 8 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-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene is sourced from PubChem (CID 118220913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).