[4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate

C27H21F3O3S2 — CID 134951418

IUPAC[4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(/C=C(\c3ccccc3)c3cccs3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H21F3O3S2/c1-19-9-15-23(16-10-19)35(31,32)33-22-13-11-21(12-14-22)25(27(28,29)30)18-24(26-8-5-17-34-26)20-6-3-2-4-7-20/h2-18,25H,1H3/b24-18+
InChIKeyWNLBDUHINVPBMF-HKOYGPOVSA-N
MW514.59 g/mol
LogP7.60
Rot. Bonds7

About [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 134951418) has the molecular formula C27H21F3O3S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID134951418
Molecular FormulaC27H21F3O3S2
Molecular Weight514.59 g/mol
Exact Mass514.09
IUPAC Name[4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(/C=C(\c3ccccc3)c3cccs3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H21F3O3S2/c1-19-9-15-23(16-10-19)35(31,32)33-22-13-11-21(12-14-22)25(27(28,29)30)18-24(26-8-5-17-34-26)20-6-3-2-4-7-20/h2-18,25H,1H3/b24-18+
InChIKeyWNLBDUHINVPBMF-HKOYGPOVSA-N
XLogP7.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate (CID 134951418) is [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(/C=C(\c3ccccc3)c3cccs3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WNLBDUHINVPBMF-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H21F3O3S2/c1-19-9-15-23(16-10-19)35(31,32)33-22-13-11-21(12-14-22)25(27(28,29)30)18-24(26-8-5-17-34-26)20-6-3-2-4-7-20/h2-18,25H,1H3/b24-18+.
What are the key properties of [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 514.59 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,1,1-trifluoro-4-phenyl-4-thiophen-2-ylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134951418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).