5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid

C15H21F3O3S — CID 58052812

IUPAC5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid
SMILESCC(C)(CCCCS(=O)(=O)O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3O3S/c1-14(2,9-5-6-10-22(19,20)21)11-12-7-3-4-8-13(12)15(16,17)18/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,20,21)
InChIKeyBAVLCHAILVEQMO-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.33
Rot. Bonds7

About 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid

5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid (PubChem CID 58052812) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid.

Molecular Properties

Compound Name5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid
PubChem CID58052812
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid
SMILESCC(C)(CCCCS(=O)(=O)O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3O3S/c1-14(2,9-5-6-10-22(19,20)21)11-12-7-3-4-8-13(12)15(16,17)18/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,20,21)
InChIKeyBAVLCHAILVEQMO-UHFFFAOYSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid?
The IUPAC name of 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid (CID 58052812) is 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid.
What is the SMILES notation for 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid?
The canonical SMILES for 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid is CC(C)(CCCCS(=O)(=O)O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid?
The InChIKey is BAVLCHAILVEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-14(2,9-5-6-10-22(19,20)21)11-12-7-3-4-8-13(12)15(16,17)18/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,20,21).
What are the key properties of 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid?
5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid has a molecular weight of 338.39 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58052812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).