[(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate

C27H25F3O4S — CID 163359665

IUPAC[(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C27H25F3O4S/c28-27(29,30)25-17-8-7-11-21(25)18-19-23(34-26(31)22-12-3-1-4-13-22)14-9-10-20-35(32,33)24-15-5-2-6-16-24/h1-13,15-17,23H,14,18-20H2/b10-9+
InChIKeyKSTUHFZJWTXHOD-MDZDMXLPSA-N
MW502.55 g/mol
LogP6.28
Rot. Bonds10

About [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate

[(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate (PubChem CID 163359665) has the molecular formula C27H25F3O4S and a molecular weight of 502.55 g/mol. Its IUPAC name is [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate
PubChem CID163359665
Molecular FormulaC27H25F3O4S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name[(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C27H25F3O4S/c28-27(29,30)25-17-8-7-11-21(25)18-19-23(34-26(31)22-12-3-1-4-13-22)14-9-10-20-35(32,33)24-15-5-2-6-16-24/h1-13,15-17,23H,14,18-20H2/b10-9+
InChIKeyKSTUHFZJWTXHOD-MDZDMXLPSA-N
XLogP6.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
2-[4-(4-Trifluoromethyl-benzyloxycarbonylmethyl)-phenylsulfanylmethyl]-benzoic acid
CID 58119468
2-{4-[2-(4-Trifluoromethyl-phenyl)-acetoxymethyl]-phenylsulfanylmethyl}-benzoic acid
CID 58119470
2-[[4-[2-Oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865007
US9771320, Example 72
CID 118220697
US9771320, Example 70
CID 118220708
US9771320, Example 90
CID 118220822
US9771320, Example 99
CID 122677024
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Methyl 3-{[(4-{[(4-methylphenyl)sulfonyl]methyl}benzoyl)oxy]methyl}benzoate
CID 1293861
4-(4-Methanesulfonyl-phenyl)-3-phenyl-6-(4-trifluoromethyl-phenyl)-pyran-2-one
CID 11225183

Frequently Asked Questions

What is the IUPAC name of [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate?
The IUPAC name of [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate (CID 163359665) is [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate.
What is the SMILES notation for [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate?
The canonical SMILES for [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate?
The InChIKey is KSTUHFZJWTXHOD-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H25F3O4S/c28-27(29,30)25-17-8-7-11-21(25)18-19-23(34-26(31)22-12-3-1-4-13-22)14-9-10-20-35(32,33)24-15-5-2-6-16-24/h1-13,15-17,23H,14,18-20H2/b10-9+.
What are the key properties of [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate?
[(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate has a molecular weight of 502.55 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(benzenesulfonyl)-1-[2-(trifluoromethyl)phenyl]hept-5-en-3-yl] benzoate is sourced from PubChem (CID 163359665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).