3-(10,10,10-trifluorodecyl)benzenesulfonic acid

C16H23F3O3S — CID 151183417

IUPAC3-(10,10,10-trifluorodecyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CCCCCCCCCC(F)(F)F)c1
InChIInChI=1S/C16H23F3O3S/c17-16(18,19)12-7-5-3-1-2-4-6-9-14-10-8-11-15(13-14)23(20,21)22/h8,10-11,13H,1-7,9,12H2,(H,20,21,22)
InChIKeyNEUANXIFTJUMTH-UHFFFAOYSA-N
MW352.42 g/mol
LogP5.16
Rot. Bonds10

About 3-(10,10,10-trifluorodecyl)benzenesulfonic acid

3-(10,10,10-trifluorodecyl)benzenesulfonic acid (PubChem CID 151183417) has the molecular formula C16H23F3O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-(10,10,10-trifluorodecyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(10,10,10-trifluorodecyl)benzenesulfonic acid
PubChem CID151183417
Molecular FormulaC16H23F3O3S
Molecular Weight352.42 g/mol
Exact Mass352.13
IUPAC Name3-(10,10,10-trifluorodecyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(CCCCCCCCCC(F)(F)F)c1
InChIInChI=1S/C16H23F3O3S/c17-16(18,19)12-7-5-3-1-2-4-6-9-14-10-8-11-15(13-14)23(20,21)22/h8,10-11,13H,1-7,9,12H2,(H,20,21,22)
InChIKeyNEUANXIFTJUMTH-UHFFFAOYSA-N
XLogP5.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 55.16
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'}

Analyze 3-(10,10,10-trifluorodecyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(10,10,10-trifluorodecyl)benzenesulfonic acid?
The IUPAC name of 3-(10,10,10-trifluorodecyl)benzenesulfonic acid (CID 151183417) is 3-(10,10,10-trifluorodecyl)benzenesulfonic acid.
What is the SMILES notation for 3-(10,10,10-trifluorodecyl)benzenesulfonic acid?
The canonical SMILES for 3-(10,10,10-trifluorodecyl)benzenesulfonic acid is O=S(=O)(O)c1cccc(CCCCCCCCCC(F)(F)F)c1.
What is the InChIKey of 3-(10,10,10-trifluorodecyl)benzenesulfonic acid?
The InChIKey is NEUANXIFTJUMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3S/c17-16(18,19)12-7-5-3-1-2-4-6-9-14-10-8-11-15(13-14)23(20,21)22/h8,10-11,13H,1-7,9,12H2,(H,20,21,22).
What are the key properties of 3-(10,10,10-trifluorodecyl)benzenesulfonic acid?
3-(10,10,10-trifluorodecyl)benzenesulfonic acid has a molecular weight of 352.42 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,10,10-trifluorodecyl)benzenesulfonic acid is sourced from PubChem (CID 151183417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).