[(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate

C30H34O4S — CID 163359682

IUPAC[(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate
SMILESCC(C)Cc1ccc(C(C)C(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H34O4S/c1-23(2)22-25-17-19-26(20-18-25)24(3)29(34-30(31)27-12-6-4-7-13-27)16-10-11-21-35(32,33)28-14-8-5-9-15-28/h4-15,17-20,23-24,29H,16,21-22H2,1-3H3/b11-10+
InChIKeyRMHDHYLXEHXGPC-ZHACJKMWSA-N
MW490.67 g/mol
LogP6.63
Rot. Bonds11

About [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate

[(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate (PubChem CID 163359682) has the molecular formula C30H34O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate
PubChem CID163359682
Molecular FormulaC30H34O4S
Molecular Weight490.67 g/mol
Exact Mass490.22
IUPAC Name[(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate
SMILESCC(C)Cc1ccc(C(C)C(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H34O4S/c1-23(2)22-25-17-19-26(20-18-25)24(3)29(34-30(31)27-12-6-4-7-13-27)16-10-11-21-35(32,33)28-14-8-5-9-15-28/h4-15,17-20,23-24,29H,16,21-22H2,1-3H3/b11-10+
InChIKeyRMHDHYLXEHXGPC-ZHACJKMWSA-N
XLogP6.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] 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 [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate?
The IUPAC name of [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate (CID 163359682) is [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate.
What is the SMILES notation for [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate?
The canonical SMILES for [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate is CC(C)Cc1ccc(C(C)C(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate?
The InChIKey is RMHDHYLXEHXGPC-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H34O4S/c1-23(2)22-25-17-19-26(20-18-25)24(3)29(34-30(31)27-12-6-4-7-13-27)16-10-11-21-35(32,33)28-14-8-5-9-15-28/h4-15,17-20,23-24,29H,16,21-22H2,1-3H3/b11-10+.
What are the key properties of [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate?
[(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate has a molecular weight of 490.67 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(benzenesulfonyl)-2-[4-(2-methylpropyl)phenyl]hept-5-en-3-yl] benzoate is sourced from PubChem (CID 163359682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).