3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid

C10H13NO4S — CID 154048459

IUPAC3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)c1cccnc1C(=O)O
InChIInChI=1S/C10H13NO4S/c1-7(2)6-16(14,15)8-4-3-5-11-9(8)10(12)13/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeyPAWDJFDHWROSBH-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.21
Rot. Bonds4

About 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid

3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid (PubChem CID 154048459) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid
PubChem CID154048459
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)c1cccnc1C(=O)O
InChIInChI=1S/C10H13NO4S/c1-7(2)6-16(14,15)8-4-3-5-11-9(8)10(12)13/h3-5,7H,6H2,1-2H3,(H,12,13)
InChIKeyPAWDJFDHWROSBH-UHFFFAOYSA-N
XLogP1.21
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propylsulfonylpyridine-2-carboxylic acid
CID 129069140
2-[2-(2-methylpropylsulfonyl)phenyl]acetic acid
CID 70531745
3-(3-methylbutylsulfonylamino)pyridine-2-carboxylic acid
CID 113447522
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
CID 153267401
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
3-(4-methylpentoxymethyl)pyridine-2-carboxylic acid
CID 55179936
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
3-(ethylsulfonylamino)pyridine-2-carboxylic acid
CID 104740614
pyridine-2,3-dicarboxylic acid
CID 1066
3-[2-(3-methylbutoxy)ethoxy]pyridine-2-carboxylic acid
CID 54956088
3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 66104771
3-methylpyridine-2-carboxylic acid;oxygen(2-);vanadium(4+)
CID 10058713

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid (CID 154048459) is 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid is CC(C)CS(=O)(=O)c1cccnc1C(=O)O.
What is the InChIKey of 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid?
The InChIKey is PAWDJFDHWROSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7(2)6-16(14,15)8-4-3-5-11-9(8)10(12)13/h3-5,7H,6H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid?
3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid has a molecular weight of 243.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 154048459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).