[(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate

C23H28O4S — CID 163359649

IUPAC[(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate
SMILESCCC(CC)C(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-3-19(4-2)22(27-23(24)20-13-7-5-8-14-20)17-11-12-18-28(25,26)21-15-9-6-10-16-21/h5-16,19,22H,3-4,17-18H2,1-2H3/b12-11+
InChIKeyHTGIOOQBJKGMRA-VAWYXSNFSA-N
MW400.54 g/mol
LogP5.07
Rot. Bonds10

About [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate

[(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate (PubChem CID 163359649) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate.

Molecular Properties

Compound Name[(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate
PubChem CID163359649
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name[(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate
SMILESCCC(CC)C(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-3-19(4-2)22(27-23(24)20-13-7-5-8-14-20)17-11-12-18-28(25,26)21-15-9-6-10-16-21/h5-16,19,22H,3-4,17-18H2,1-2H3/b12-11+
InChIKeyHTGIOOQBJKGMRA-VAWYXSNFSA-N
XLogP5.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-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

Related Compounds

Rofecoxib
CID 5090
1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
Mls002667962
CID 245826
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413

Frequently Asked Questions

What is the IUPAC name of [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate?
The IUPAC name of [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate (CID 163359649) is [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate.
What is the SMILES notation for [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate?
The canonical SMILES for [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate is CCC(CC)C(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate?
The InChIKey is HTGIOOQBJKGMRA-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H28O4S/c1-3-19(4-2)22(27-23(24)20-13-7-5-8-14-20)17-11-12-18-28(25,26)21-15-9-6-10-16-21/h5-16,19,22H,3-4,17-18H2,1-2H3/b12-11+.
What are the key properties of [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate?
[(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate has a molecular weight of 400.54 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-(benzenesulfonyl)-3-ethyloct-6-en-4-yl] benzoate is sourced from PubChem (CID 163359649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).