5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium

C29H22F3OS+ — CID 163749688

IUPAC5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium
SMILESC=CC(c1ccc(OCC(F)(F)F)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H22F3OS/c1-2-24(20-11-15-22(16-12-20)33-19-29(30,31)32)21-13-17-23(18-14-21)34-27-9-5-3-7-25(27)26-8-4-6-10-28(26)34/h2-18,24H,1,19H2/q+1
InChIKeyLOYDOQNHXAYTRO-UHFFFAOYSA-N
MW475.56 g/mol
LogP8.99
Rot. Bonds6

About 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium

5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium (PubChem CID 163749688) has the molecular formula C29H22F3OS+ and a molecular weight of 475.56 g/mol. Its IUPAC name is 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium
PubChem CID163749688
Molecular FormulaC29H22F3OS+
Molecular Weight475.56 g/mol
Exact Mass475.13
IUPAC Name5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium
SMILESC=CC(c1ccc(OCC(F)(F)F)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H22F3OS/c1-2-24(20-11-15-22(16-12-20)33-19-29(30,31)32)21-13-17-23(18-14-21)34-27-9-5-3-7-25(27)26-8-4-6-10-28(26)34/h2-18,24H,1,19H2/q+1
InChIKeyLOYDOQNHXAYTRO-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium (CID 163749688) is 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium is C=CC(c1ccc(OCC(F)(F)F)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium?
The InChIKey is LOYDOQNHXAYTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3OS/c1-2-24(20-11-15-22(16-12-20)33-19-29(30,31)32)21-13-17-23(18-14-21)34-27-9-5-3-7-25(27)26-8-4-6-10-28(26)34/h2-18,24H,1,19H2/q+1.
What are the key properties of 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium?
5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium has a molecular weight of 475.56 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 163749688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).