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

C10H12F3NO5S — CID 150510589

IUPAC[2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C10H12F3NO5S/c1-2-3-14-8(15)4-7(10(11,12)13)6(9(14)16)5-20(17,18)19/h4,16H,2-3,5H2,1H3,(H,17,18,19)
InChIKeyUNNCYRXEKAPVKV-UHFFFAOYSA-N
MW315.27 g/mol
LogP1.37
Rot. Bonds4

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

[2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (PubChem CID 150510589) has the molecular formula C10H12F3NO5S and a molecular weight of 315.27 g/mol. Its IUPAC name is [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
PubChem CID150510589
Molecular FormulaC10H12F3NO5S
Molecular Weight315.27 g/mol
Exact Mass315.04
IUPAC Name[2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C10H12F3NO5S/c1-2-3-14-8(15)4-7(10(11,12)13)6(9(14)16)5-20(17,18)19/h4,16H,2-3,5H2,1H3,(H,17,18,19)
InChIKeyUNNCYRXEKAPVKV-UHFFFAOYSA-N
XLogP1.37
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 51.37
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 [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The IUPAC name of [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (CID 150510589) is [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The canonical SMILES for [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is CCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O.
What is the InChIKey of [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The InChIKey is UNNCYRXEKAPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO5S/c1-2-3-14-8(15)4-7(10(11,12)13)6(9(14)16)5-20(17,18)19/h4,16H,2-3,5H2,1H3,(H,17,18,19).
What are the key properties of [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
[2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid has a molecular weight of 315.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 150510589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).