1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C12H14F9NO3S — CID 175019541

IUPAC1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H13N.C4HF9O3S/c1-3-9-6-4-5-8(2)7-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H,3,7H2,1-2H3;(H,14,15,16)
InChIKeyPQVPOKLGUFCPPS-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.08
Rot. Bonds4

About 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 175019541) has the molecular formula C12H14F9NO3S and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID175019541
Molecular FormulaC12H14F9NO3S
Molecular Weight423.30 g/mol
Exact Mass423.06
IUPAC Name1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H13N.C4HF9O3S/c1-3-9-6-4-5-8(2)7-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H,3,7H2,1-2H3;(H,14,15,16)
InChIKeyPQVPOKLGUFCPPS-UHFFFAOYSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.08
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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 175019541) is 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CCN1C=CC=C(C)C1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is PQVPOKLGUFCPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C4HF9O3S/c1-3-9-6-4-5-8(2)7-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H,3,7H2,1-2H3;(H,14,15,16).
What are the key properties of 1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
1-ethyl-3-methyl-2H-pyridine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 423.30 g/mol, XLogP of 4.08, 4 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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 175019541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).