[4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate

C29H23F3O3S — CID 135065172

IUPAC[4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C=C(c3ccccc3)c3ccccc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H23F3O3S/c1-21-12-18-26(19-13-21)36(33,34)35-25-16-14-24(15-17-25)28(29(30,31)32)20-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-20,28H,1H3
InChIKeyWLDZBFYSMPQFOX-UHFFFAOYSA-N
MW508.56 g/mol
LogP7.54
Rot. Bonds7

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

[4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 135065172) has the molecular formula C29H23F3O3S and a molecular weight of 508.56 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID135065172
Molecular FormulaC29H23F3O3S
Molecular Weight508.56 g/mol
Exact Mass508.13
IUPAC Name[4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C=C(c3ccccc3)c3ccccc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H23F3O3S/c1-21-12-18-26(19-13-21)36(33,34)35-25-16-14-24(15-17-25)28(29(30,31)32)20-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-20,28H,1H3
InChIKeyWLDZBFYSMPQFOX-UHFFFAOYSA-N
XLogP7.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate (CID 135065172) is [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C=C(c3ccccc3)c3ccccc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is WLDZBFYSMPQFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O3S/c1-21-12-18-26(19-13-21)36(33,34)35-25-16-14-24(15-17-25)28(29(30,31)32)20-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-20,28H,1H3.
What are the key properties of [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 508.56 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-4,4-diphenylbut-3-en-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135065172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).