1-phenylnonan-3-yl 4-methylbenzenesulfonate

C22H30O3S — CID 102579400

IUPAC1-phenylnonan-3-yl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30O3S/c1-3-4-5-9-12-21(16-15-20-10-7-6-8-11-20)25-26(23,24)22-17-13-19(2)14-18-22/h6-8,10-11,13-14,17-18,21H,3-5,9,12,15-16H2,1-2H3
InChIKeyUKAPOQCHAGYSBU-UHFFFAOYSA-N
MW374.55 g/mol
LogP5.67
Rot. Bonds11

About 1-phenylnonan-3-yl 4-methylbenzenesulfonate

1-phenylnonan-3-yl 4-methylbenzenesulfonate (PubChem CID 102579400) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-phenylnonan-3-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-phenylnonan-3-yl 4-methylbenzenesulfonate
PubChem CID102579400
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name1-phenylnonan-3-yl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30O3S/c1-3-4-5-9-12-21(16-15-20-10-7-6-8-11-20)25-26(23,24)22-17-13-19(2)14-18-22/h6-8,10-11,13-14,17-18,21H,3-5,9,12,15-16H2,1-2H3
InChIKeyUKAPOQCHAGYSBU-UHFFFAOYSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.67
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 1-phenylnonan-3-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

[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
decan-5-yl benzenesulfonate
CID 174435902
CID 158715542
CID 158715542
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
CID 59861636
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951

Frequently Asked Questions

What is the IUPAC name of 1-phenylnonan-3-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-phenylnonan-3-yl 4-methylbenzenesulfonate (CID 102579400) is 1-phenylnonan-3-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-phenylnonan-3-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-phenylnonan-3-yl 4-methylbenzenesulfonate is CCCCCCC(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-phenylnonan-3-yl 4-methylbenzenesulfonate?
The InChIKey is UKAPOQCHAGYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3S/c1-3-4-5-9-12-21(16-15-20-10-7-6-8-11-20)25-26(23,24)22-17-13-19(2)14-18-22/h6-8,10-11,13-14,17-18,21H,3-5,9,12,15-16H2,1-2H3.
What are the key properties of 1-phenylnonan-3-yl 4-methylbenzenesulfonate?
1-phenylnonan-3-yl 4-methylbenzenesulfonate has a molecular weight of 374.55 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylnonan-3-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 102579400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).