decan-5-yl benzenesulfonate

C16H26O3S — CID 174435902

IUPACdecan-5-yl benzenesulfonate
SMILESCCCCCC(CCCC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26O3S/c1-3-5-8-12-15(11-6-4-2)19-20(17,18)16-13-9-7-10-14-16/h7,9-10,13-15H,3-6,8,11-12H2,1-2H3
InChIKeyHEUIKXJJLZJAFP-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.53
Rot. Bonds10

About decan-5-yl benzenesulfonate

decan-5-yl benzenesulfonate (PubChem CID 174435902) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is decan-5-yl benzenesulfonate.

Molecular Properties

Compound Namedecan-5-yl benzenesulfonate
PubChem CID174435902
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Namedecan-5-yl benzenesulfonate
SMILESCCCCCC(CCCC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26O3S/c1-3-5-8-12-15(11-6-4-2)19-20(17,18)16-13-9-7-10-14-16/h7,9-10,13-15H,3-6,8,11-12H2,1-2H3
InChIKeyHEUIKXJJLZJAFP-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.53
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'}

Analyze decan-5-yl benzenesulfonate 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

heptan-3-yl benzenesulfonate
CID 89440387
CID 158715542
CID 158715542
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
CID 174545301
2-decyloctadecyl benzenesulfonate
CID 174791490
octadecan-8-yl phenylmethanesulfonate
CID 141185231

Frequently Asked Questions

What is the IUPAC name of decan-5-yl benzenesulfonate?
The IUPAC name of decan-5-yl benzenesulfonate (CID 174435902) is decan-5-yl benzenesulfonate.
What is the SMILES notation for decan-5-yl benzenesulfonate?
The canonical SMILES for decan-5-yl benzenesulfonate is CCCCCC(CCCC)OS(=O)(=O)c1ccccc1.
What is the InChIKey of decan-5-yl benzenesulfonate?
The InChIKey is HEUIKXJJLZJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-3-5-8-12-15(11-6-4-2)19-20(17,18)16-13-9-7-10-14-16/h7,9-10,13-15H,3-6,8,11-12H2,1-2H3.
What are the key properties of decan-5-yl benzenesulfonate?
decan-5-yl benzenesulfonate has a molecular weight of 298.45 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-5-yl benzenesulfonate is sourced from PubChem (CID 174435902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).