methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate

C28H28O6S — CID 163359662

IUPACmethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H28O6S/c1-33-27(29)24-18-15-22(16-19-24)17-20-25(34-28(30)23-10-4-2-5-11-23)12-8-9-21-35(31,32)26-13-6-3-7-14-26/h2-11,13-16,18-19,25H,12,17,20-21H2,1H3/b9-8+
InChIKeyFPXPGELBKNDNPF-CMDGGOBGSA-N
MW492.59 g/mol
LogP5.05
Rot. Bonds11

About methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate

methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate (PubChem CID 163359662) has the molecular formula C28H28O6S and a molecular weight of 492.59 g/mol. Its IUPAC name is methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate
PubChem CID163359662
Molecular FormulaC28H28O6S
Molecular Weight492.59 g/mol
Exact Mass492.16
IUPAC Namemethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H28O6S/c1-33-27(29)24-18-15-22(16-19-24)17-20-25(34-28(30)23-10-4-2-5-11-23)12-8-9-21-35(31,32)26-13-6-3-7-14-26/h2-11,13-16,18-19,25H,12,17,20-21H2,1H3/b9-8+
InChIKeyFPXPGELBKNDNPF-CMDGGOBGSA-N
XLogP5.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate (CID 163359662) is methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate is COC(=O)c1ccc(CCC(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
The InChIKey is FPXPGELBKNDNPF-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H28O6S/c1-33-27(29)24-18-15-22(16-19-24)17-20-25(34-28(30)23-10-4-2-5-11-23)12-8-9-21-35(31,32)26-13-6-3-7-14-26/h2-11,13-16,18-19,25H,12,17,20-21H2,1H3/b9-8+.
What are the key properties of methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate has a molecular weight of 492.59 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate is sourced from PubChem (CID 163359662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).