[1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid

C11H14F3NO5S — CID 150207325

IUPAC[1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCCCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C11H14F3NO5S/c1-2-3-4-15-9(16)5-8(11(12,13)14)7(10(15)17)6-21(18,19)20/h5,17H,2-4,6H2,1H3,(H,18,19,20)
InChIKeyGMCRPQUFUGDICY-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.76
Rot. Bonds5

About [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid

[1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (PubChem CID 150207325) has the molecular formula C11H14F3NO5S and a molecular weight of 329.30 g/mol. Its IUPAC name is [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
PubChem CID150207325
Molecular FormulaC11H14F3NO5S
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Name[1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCCCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C11H14F3NO5S/c1-2-3-4-15-9(16)5-8(11(12,13)14)7(10(15)17)6-21(18,19)20/h5,17H,2-4,6H2,1H3,(H,18,19,20)
InChIKeyGMCRPQUFUGDICY-UHFFFAOYSA-N
XLogP1.76
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The IUPAC name of [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (CID 150207325) is [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The canonical SMILES for [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is CCCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O.
What is the InChIKey of [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The InChIKey is GMCRPQUFUGDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5S/c1-2-3-4-15-9(16)5-8(11(12,13)14)7(10(15)17)6-21(18,19)20/h5,17H,2-4,6H2,1H3,(H,18,19,20).
What are the key properties of [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
[1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid has a molecular weight of 329.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 150207325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).