2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C26H46F6O5S — CID 134380260

IUPAC2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H46F6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(33)37-24(25(27,28)29,26(30,31)32)22-38(34,35)36/h2-22H2,1H3,(H,34,35,36)
InChIKeyYSDWSMNATOOPFP-UHFFFAOYSA-N
MW584.70 g/mol
LogP9.10
Rot. Bonds23

About 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134380260) has the molecular formula C26H46F6O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134380260
Molecular FormulaC26H46F6O5S
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC Name2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H46F6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(33)37-24(25(27,28)29,26(30,31)32)22-38(34,35)36/h2-22H2,1H3,(H,34,35,36)
InChIKeyYSDWSMNATOOPFP-UHFFFAOYSA-N
XLogP9.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid 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

3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140854748
2-decanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854784
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 153308380
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
CID 54123311
2-dodecanoyloxypropane-2-sulfonic acid
CID 141350356
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
CID 158236420
1,1-diaminoethyl octadecanoate
CID 18692830

Frequently Asked Questions

What is the IUPAC name of 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134380260) is 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is YSDWSMNATOOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46F6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(33)37-24(25(27,28)29,26(30,31)32)22-38(34,35)36/h2-22H2,1H3,(H,34,35,36).
What are the key properties of 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 584.70 g/mol, XLogP of 9.10, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134380260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).