[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate

C22H28O5S — CID 90416600

IUPAC[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(C)C(CC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O5S/c1-4-12-21(26-22(23)18-13-8-6-9-14-18)17(3)20(5-2)27-28(24,25)19-15-10-7-11-16-19/h6-11,13-17,20-21H,4-5,12H2,1-3H3
InChIKeyHVBUAXMYVNFTJT-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.83
Rot. Bonds10

About [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate

[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate (PubChem CID 90416600) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate.

Molecular Properties

Compound Name[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
PubChem CID90416600
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
SMILESCCCC(OC(=O)c1ccccc1)C(C)C(CC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O5S/c1-4-12-21(26-22(23)18-13-8-6-9-14-18)17(3)20(5-2)27-28(24,25)19-15-10-7-11-16-19/h6-11,13-17,20-21H,4-5,12H2,1-3H3
InChIKeyHVBUAXMYVNFTJT-UHFFFAOYSA-N
XLogP4.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate?
The IUPAC name of [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate (CID 90416600) is [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate.
What is the SMILES notation for [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate?
The canonical SMILES for [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate is CCCC(OC(=O)c1ccccc1)C(C)C(CC)OS(=O)(=O)c1ccccc1.
What is the InChIKey of [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate?
The InChIKey is HVBUAXMYVNFTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S/c1-4-12-21(26-22(23)18-13-8-6-9-14-18)17(3)20(5-2)27-28(24,25)19-15-10-7-11-16-19/h6-11,13-17,20-21H,4-5,12H2,1-3H3.
What are the key properties of [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate?
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate has a molecular weight of 404.53 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate is sourced from PubChem (CID 90416600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).