[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate

C38H31F3O6S2 — CID 139795880

IUPAC[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(C(c2ccccc2)(c2ccc(OS(=O)(=O)c3ccccc3)c(CC=C)c2)C(F)(F)F)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H31F3O6S2/c1-3-14-28-26-31(22-24-35(28)46-48(42,43)33-18-10-6-11-19-33)37(38(39,40)41,30-16-8-5-9-17-30)32-23-25-36(29(27-32)15-4-2)47-49(44,45)34-20-12-7-13-21-34/h3-13,16-27H,1-2,14-15H2
InChIKeyIHGYYUVOBVGLHC-UHFFFAOYSA-N
MW704.79 g/mol
LogP8.58
Rot. Bonds13

About [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate

[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate (PubChem CID 139795880) has the molecular formula C38H31F3O6S2 and a molecular weight of 704.79 g/mol. Its IUPAC name is [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate
PubChem CID139795880
Molecular FormulaC38H31F3O6S2
Molecular Weight704.79 g/mol
Exact Mass704.15
IUPAC Name[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(C(c2ccccc2)(c2ccc(OS(=O)(=O)c3ccccc3)c(CC=C)c2)C(F)(F)F)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H31F3O6S2/c1-3-14-28-26-31(22-24-35(28)46-48(42,43)33-18-10-6-11-19-33)37(38(39,40)41,30-16-8-5-9-17-30)32-23-25-36(29(27-32)15-4-2)47-49(44,45)34-20-12-7-13-21-34/h3-13,16-27H,1-2,14-15H2
InChIKeyIHGYYUVOBVGLHC-UHFFFAOYSA-N
XLogP8.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.79
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate?
The IUPAC name of [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate (CID 139795880) is [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(C(c2ccccc2)(c2ccc(OS(=O)(=O)c3ccccc3)c(CC=C)c2)C(F)(F)F)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is IHGYYUVOBVGLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3O6S2/c1-3-14-28-26-31(22-24-35(28)46-48(42,43)33-18-10-6-11-19-33)37(38(39,40)41,30-16-8-5-9-17-30)32-23-25-36(29(27-32)15-4-2)47-49(44,45)34-20-12-7-13-21-34/h3-13,16-27H,1-2,14-15H2.
What are the key properties of [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate?
[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 704.79 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 139795880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).