cyclooctyl benzenesulfonate

C14H20O3S — CID 89439910

IUPACcyclooctyl benzenesulfonate
SMILESO=S(=O)(OC1CCCCCCC1)c1ccccc1
InChIInChI=1S/C14H20O3S/c15-18(16,14-11-7-4-8-12-14)17-13-9-5-2-1-3-6-10-13/h4,7-8,11-13H,1-3,5-6,9-10H2
InChIKeyADZYGOVTYZENRW-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.50
Rot. Bonds3

About cyclooctyl benzenesulfonate

cyclooctyl benzenesulfonate (PubChem CID 89439910) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is cyclooctyl benzenesulfonate.

Molecular Properties

Compound Namecyclooctyl benzenesulfonate
PubChem CID89439910
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Namecyclooctyl benzenesulfonate
SMILESO=S(=O)(OC1CCCCCCC1)c1ccccc1
InChIInChI=1S/C14H20O3S/c15-18(16,14-11-7-4-8-12-14)17-13-9-5-2-1-3-6-10-13/h4,7-8,11-13H,1-3,5-6,9-10H2
InChIKeyADZYGOVTYZENRW-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclooctyl benzenesulfonate?
The IUPAC name of cyclooctyl benzenesulfonate (CID 89439910) is cyclooctyl benzenesulfonate.
What is the SMILES notation for cyclooctyl benzenesulfonate?
The canonical SMILES for cyclooctyl benzenesulfonate is O=S(=O)(OC1CCCCCCC1)c1ccccc1.
What is the InChIKey of cyclooctyl benzenesulfonate?
The InChIKey is ADZYGOVTYZENRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c15-18(16,14-11-7-4-8-12-14)17-13-9-5-2-1-3-6-10-13/h4,7-8,11-13H,1-3,5-6,9-10H2.
What are the key properties of cyclooctyl benzenesulfonate?
cyclooctyl benzenesulfonate has a molecular weight of 268.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl benzenesulfonate is sourced from PubChem (CID 89439910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).