4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid

C19H29F3O4S — CID 59366612

IUPAC4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCCCCCCCCCCCOC(F)(F)F)cc1
InChIInChI=1S/C19H29F3O4S/c20-19(21,22)26-16-10-8-6-4-2-1-3-5-7-9-11-17-12-14-18(15-13-17)27(23,24)25/h12-15H,1-11,16H2,(H,23,24,25)
InChIKeyPNIIOPIQFJVVED-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.91
Rot. Bonds14

About 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid

4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid (PubChem CID 59366612) has the molecular formula C19H29F3O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid
PubChem CID59366612
Molecular FormulaC19H29F3O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCCCCCCCCCCCOC(F)(F)F)cc1
InChIInChI=1S/C19H29F3O4S/c20-19(21,22)26-16-10-8-6-4-2-1-3-5-7-9-11-17-12-14-18(15-13-17)27(23,24)25/h12-15H,1-11,16H2,(H,23,24,25)
InChIKeyPNIIOPIQFJVVED-UHFFFAOYSA-N
XLogP5.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid?
The IUPAC name of 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid (CID 59366612) is 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid.
What is the SMILES notation for 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid?
The canonical SMILES for 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CCCCCCCCCCCCOC(F)(F)F)cc1.
What is the InChIKey of 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid?
The InChIKey is PNIIOPIQFJVVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O4S/c20-19(21,22)26-16-10-8-6-4-2-1-3-5-7-9-11-17-12-14-18(15-13-17)27(23,24)25/h12-15H,1-11,16H2,(H,23,24,25).
What are the key properties of 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid?
4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid has a molecular weight of 410.50 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(trifluoromethoxy)dodecyl]benzenesulfonic acid is sourced from PubChem (CID 59366612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).