octyl benzenesulfonate

C14H22O3S — CID 19431834

IUPACoctyl benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyGVMDZMPQYYHMSV-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.75
Rot. Bonds9

About octyl benzenesulfonate

octyl benzenesulfonate (PubChem CID 19431834) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is octyl benzenesulfonate.

Molecular Properties

Compound Nameoctyl benzenesulfonate
PubChem CID19431834
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Nameoctyl benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyGVMDZMPQYYHMSV-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl benzenesulfonate?
The IUPAC name of octyl benzenesulfonate (CID 19431834) is octyl benzenesulfonate.
What is the SMILES notation for octyl benzenesulfonate?
The canonical SMILES for octyl benzenesulfonate is CCCCCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of octyl benzenesulfonate?
The InChIKey is GVMDZMPQYYHMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3.
What are the key properties of octyl benzenesulfonate?
octyl benzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl benzenesulfonate is sourced from PubChem (CID 19431834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).