3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

C15H22F4NO3S+ — CID 166005151

IUPAC3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCC(c1cc[n+](CCCS(=O)(=O)O)cc1)C(F)(F)C(C)(F)F
InChIInChI=1S/C15H21F4NO3S/c1-3-5-13(15(18,19)14(2,16)17)12-6-9-20(10-7-12)8-4-11-24(21,22)23/h6-7,9-10,13H,3-5,8,11H2,1-2H3/p+1
InChIKeyQXVKUWOLASBQLE-UHFFFAOYSA-O
MW372.40 g/mol
LogP3.43
Rot. Bonds9

About 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 166005151) has the molecular formula C15H22F4NO3S+ and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID166005151
Molecular FormulaC15H22F4NO3S+
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCC(c1cc[n+](CCCS(=O)(=O)O)cc1)C(F)(F)C(C)(F)F
InChIInChI=1S/C15H21F4NO3S/c1-3-5-13(15(18,19)14(2,16)17)12-6-9-20(10-7-12)8-4-11-24(21,22)23/h6-7,9-10,13H,3-5,8,11H2,1-2H3/p+1
InChIKeyQXVKUWOLASBQLE-UHFFFAOYSA-O
XLogP3.43
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 166005151) is 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is CCCC(c1cc[n+](CCCS(=O)(=O)O)cc1)C(F)(F)C(C)(F)F.
What is the InChIKey of 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is QXVKUWOLASBQLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21F4NO3S/c1-3-5-13(15(18,19)14(2,16)17)12-6-9-20(10-7-12)8-4-11-24(21,22)23/h6-7,9-10,13H,3-5,8,11H2,1-2H3/p+1.
What are the key properties of 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 372.40 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,3,3-tetrafluoroheptan-4-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 166005151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).