decan-4-yl 4-methylbenzenesulfonate

C17H28O3S — CID 73009260

IUPACdecan-4-yl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-4-6-7-8-10-16(9-5-2)20-21(18,19)17-13-11-15(3)12-14-17/h11-14,16H,4-10H2,1-3H3
InChIKeyBRIXWTOHJXVTDM-UHFFFAOYSA-N
MW312.47 g/mol
LogP4.84
Rot. Bonds10

About decan-4-yl 4-methylbenzenesulfonate

decan-4-yl 4-methylbenzenesulfonate (PubChem CID 73009260) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is decan-4-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namedecan-4-yl 4-methylbenzenesulfonate
PubChem CID73009260
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Namedecan-4-yl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-4-6-7-8-10-16(9-5-2)20-21(18,19)17-13-11-15(3)12-14-17/h11-14,16H,4-10H2,1-3H3
InChIKeyBRIXWTOHJXVTDM-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.84
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-4-yl 4-methylbenzenesulfonate 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

14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
decan-5-yl benzenesulfonate
CID 174435902
bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate
CID 168798831
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
CID 158715542
CID 158715542
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687

Frequently Asked Questions

What is the IUPAC name of decan-4-yl 4-methylbenzenesulfonate?
The IUPAC name of decan-4-yl 4-methylbenzenesulfonate (CID 73009260) is decan-4-yl 4-methylbenzenesulfonate.
What is the SMILES notation for decan-4-yl 4-methylbenzenesulfonate?
The canonical SMILES for decan-4-yl 4-methylbenzenesulfonate is CCCCCCC(CCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of decan-4-yl 4-methylbenzenesulfonate?
The InChIKey is BRIXWTOHJXVTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-4-6-7-8-10-16(9-5-2)20-21(18,19)17-13-11-15(3)12-14-17/h11-14,16H,4-10H2,1-3H3.
What are the key properties of decan-4-yl 4-methylbenzenesulfonate?
decan-4-yl 4-methylbenzenesulfonate has a molecular weight of 312.47 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 73009260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).