1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid

C11H14F7NO3S — CID 174885527

IUPAC1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
SMILESCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H13N.C3HF7O3S/c1-3-9-6-4-5-8(2)7-9;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H,3,7H2,1-2H3;(H,11,12,13)
InChIKeyKSNWLPFZHLEKST-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.45
Rot. Bonds3

About 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid

1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid (PubChem CID 174885527) has the molecular formula C11H14F7NO3S and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
PubChem CID174885527
Molecular FormulaC11H14F7NO3S
Molecular Weight373.29 g/mol
Exact Mass373.06
IUPAC Name1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
SMILESCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H13N.C3HF7O3S/c1-3-9-6-4-5-8(2)7-9;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H,3,7H2,1-2H3;(H,11,12,13)
InChIKeyKSNWLPFZHLEKST-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
The IUPAC name of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid (CID 174885527) is 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid.
What is the SMILES notation for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
The canonical SMILES for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid is CCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
The InChIKey is KSNWLPFZHLEKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C3HF7O3S/c1-3-9-6-4-5-8(2)7-9;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H,3,7H2,1-2H3;(H,11,12,13).
What are the key properties of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid has a molecular weight of 373.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid is sourced from PubChem (CID 174885527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).