3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate

C17H25F3O3S — CID 19102388

IUPAC3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C17H25F3O3S/c1-3-4-5-6-7-15(17(18,19)20)12-13-23-24(21,22)16-10-8-14(2)9-11-16/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyWHHRUQRHMGXPJS-UHFFFAOYSA-N
MW366.45 g/mol
LogP5.24
Rot. Bonds10

About 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate

3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate (PubChem CID 19102388) has the molecular formula C17H25F3O3S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
PubChem CID19102388
Molecular FormulaC17H25F3O3S
Molecular Weight366.45 g/mol
Exact Mass366.15
IUPAC Name3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
SMILESCCCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C17H25F3O3S/c1-3-4-5-6-7-15(17(18,19)20)12-13-23-24(21,22)16-10-8-14(2)9-11-16/h8-11,15H,3-7,12-13H2,1-2H3
InChIKeyWHHRUQRHMGXPJS-UHFFFAOYSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.24
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 3-(trifluoromethyl)nonyl 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

[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride
CID 160912579
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate (CID 19102388) is 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate is CCCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate?
The InChIKey is WHHRUQRHMGXPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3S/c1-3-4-5-6-7-15(17(18,19)20)12-13-23-24(21,22)16-10-8-14(2)9-11-16/h8-11,15H,3-7,12-13H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate?
3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate has a molecular weight of 366.45 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19102388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).