(E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

C23H28F3NO4S — CID 18797870

IUPAC(E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CC2CCC1C(NS(=O)(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H28F3NO4S/c24-23(25,26)19-9-6-16(7-10-19)12-13-32(30,31)27-21-15-17-8-11-20(21)18(14-17)4-2-1-3-5-22(28)29/h2,4,6-7,9-10,12-13,17-18,20-21,27H,1,3,5,8,11,14-15H2,(H,28,29)/b4-2+,13-12+
InChIKeyXAMGYTZSHQHJDW-ZCMUBXDESA-N
MW471.54 g/mol
LogP5.21
Rot. Bonds9

About (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid

(E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 18797870) has the molecular formula C23H28F3NO4S and a molecular weight of 471.54 g/mol. Its IUPAC name is (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
PubChem CID18797870
Molecular FormulaC23H28F3NO4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name(E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CC2CCC1C(NS(=O)(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H28F3NO4S/c24-23(25,26)19-9-6-16(7-10-19)12-13-32(30,31)27-21-15-17-8-11-20(21)18(14-17)4-2-1-3-5-22(28)29/h2,4,6-7,9-10,12-13,17-18,20-21,27H,1,3,5,8,11,14-15H2,(H,28,29)/b4-2+,13-12+
InChIKeyXAMGYTZSHQHJDW-ZCMUBXDESA-N
XLogP5.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
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 (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 18797870) is (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is O=C(O)CCC/C=C/C1CC2CCC1C(NS(=O)(=O)/C=C/c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is XAMGYTZSHQHJDW-ZCMUBXDESA-N. The full InChI is InChI=1S/C23H28F3NO4S/c24-23(25,26)19-9-6-16(7-10-19)12-13-32(30,31)27-21-15-17-8-11-20(21)18(14-17)4-2-1-3-5-22(28)29/h2,4,6-7,9-10,12-13,17-18,20-21,27H,1,3,5,8,11,14-15H2,(H,28,29)/b4-2+,13-12+.
What are the key properties of (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
(E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 471.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-[[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 18797870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).