2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid

C11H13F3N2O3S — CID 156880745

IUPAC2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid
SMILESCC(C)c1ncc(/C=N/OCC(F)(F)F)cc1S(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-7(2)10-9(20(17)18)3-8(4-15-10)5-16-19-6-11(12,13)14/h3-5,7H,6H2,1-2H3,(H,17,18)/b16-5+
InChIKeyCCJIKVZLUWVSKU-FZSIALSZSA-N
MW310.30 g/mol
LogP2.70
Rot. Bonds5

About 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid

2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid (PubChem CID 156880745) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid
PubChem CID156880745
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid
SMILESCC(C)c1ncc(/C=N/OCC(F)(F)F)cc1S(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-7(2)10-9(20(17)18)3-8(4-15-10)5-16-19-6-11(12,13)14/h3-5,7H,6H2,1-2H3,(H,17,18)/b16-5+
InChIKeyCCJIKVZLUWVSKU-FZSIALSZSA-N
XLogP2.70
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid?
The IUPAC name of 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid (CID 156880745) is 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid.
What is the SMILES notation for 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid?
The canonical SMILES for 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid is CC(C)c1ncc(/C=N/OCC(F)(F)F)cc1S(=O)O.
What is the InChIKey of 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid?
The InChIKey is CCJIKVZLUWVSKU-FZSIALSZSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-7(2)10-9(20(17)18)3-8(4-15-10)5-16-19-6-11(12,13)14/h3-5,7H,6H2,1-2H3,(H,17,18)/b16-5+.
What are the key properties of 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid?
2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid has a molecular weight of 310.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[(E)-2,2,2-trifluoroethoxyiminomethyl]pyridine-3-sulfinic acid is sourced from PubChem (CID 156880745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).