6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid

C13H17NO6S — CID 106903850

IUPAC6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C13H17NO6S/c1-13(2,3)20-11(15)8-21(18,19)7-9-5-4-6-10(14-9)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyKPPZWYDXCGVREH-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.04
Rot. Bonds5

About 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid

6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903850) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid
PubChem CID106903850
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C13H17NO6S/c1-13(2,3)20-11(15)8-21(18,19)7-9-5-4-6-10(14-9)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyKPPZWYDXCGVREH-UHFFFAOYSA-N
XLogP1.04
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid (CID 106903850) is 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)CS(=O)(=O)Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid?
The InChIKey is KPPZWYDXCGVREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-13(2,3)20-11(15)8-21(18,19)7-9-5-4-6-10(14-9)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid?
6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).