3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid

C15H22F4O5S — CID 148605201

IUPAC3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C2)C1)OCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H22F4O5S/c16-14(17,15(18,19)25(21,22)23)9-24-13(20)5-4-12-7-10-2-1-3-11(6-10)8-12/h10-12H,1-9H2,(H,21,22,23)
InChIKeyNDGQRAUXGLDYOW-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.64
Rot. Bonds7

About 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid

3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid (PubChem CID 148605201) has the molecular formula C15H22F4O5S and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
PubChem CID148605201
Molecular FormulaC15H22F4O5S
Molecular Weight390.40 g/mol
Exact Mass390.11
IUPAC Name3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C2)C1)OCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H22F4O5S/c16-14(17,15(18,19)25(21,22)23)9-24-13(20)5-4-12-7-10-2-1-3-11(6-10)8-12/h10-12H,1-9H2,(H,21,22,23)
InChIKeyNDGQRAUXGLDYOW-UHFFFAOYSA-N
XLogP3.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid (CID 148605201) is 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid is O=C(CCC1CC2CCCC(C2)C1)OCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The InChIKey is NDGQRAUXGLDYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O5S/c16-14(17,15(18,19)25(21,22)23)9-24-13(20)5-4-12-7-10-2-1-3-11(6-10)8-12/h10-12H,1-9H2,(H,21,22,23).
What are the key properties of 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid has a molecular weight of 390.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid is sourced from PubChem (CID 148605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).