[(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate

C22H26O4S — CID 163359651

IUPAC[(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate
SMILESCC(C)CC(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-18(2)17-20(26-22(23)19-11-5-3-6-12-19)13-9-10-16-27(24,25)21-14-7-4-8-15-21/h3-12,14-15,18,20H,13,16-17H2,1-2H3/b10-9+
InChIKeyKOMKWQYUBDQHLH-MDZDMXLPSA-N
MW386.51 g/mol
LogP4.68
Rot. Bonds9

About [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate

[(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate (PubChem CID 163359651) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate.

Molecular Properties

Compound Name[(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate
PubChem CID163359651
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name[(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate
SMILESCC(C)CC(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-18(2)17-20(26-22(23)19-11-5-3-6-12-19)13-9-10-16-27(24,25)21-14-7-4-8-15-21/h3-12,14-15,18,20H,13,16-17H2,1-2H3/b10-9+
InChIKeyKOMKWQYUBDQHLH-MDZDMXLPSA-N
XLogP4.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate?
The IUPAC name of [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate (CID 163359651) is [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate.
What is the SMILES notation for [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate?
The canonical SMILES for [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate is CC(C)CC(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate?
The InChIKey is KOMKWQYUBDQHLH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26O4S/c1-18(2)17-20(26-22(23)19-11-5-3-6-12-19)13-9-10-16-27(24,25)21-14-7-4-8-15-21/h3-12,14-15,18,20H,13,16-17H2,1-2H3/b10-9+.
What are the key properties of [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate?
[(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate has a molecular weight of 386.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-(benzenesulfonyl)-2-methyloct-6-en-4-yl] benzoate is sourced from PubChem (CID 163359651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).