2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid

C10H13NO4S — CID 116853081

IUPAC2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid
SMILESCC(C)(CS(=O)(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C10H13NO4S/c1-10(2,9(12)13)7-16(14,15)8-5-3-4-6-11-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyJYSBMICUONOVBG-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.97
Rot. Bonds4

About 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid

2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid (PubChem CID 116853081) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid
PubChem CID116853081
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid
SMILESCC(C)(CS(=O)(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C10H13NO4S/c1-10(2,9(12)13)7-16(14,15)8-5-3-4-6-11-8/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyJYSBMICUONOVBG-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridin-2-ylsulfonylmethylsulfonyl)pyridine
CID 139827432
2-(tribromomethylsulfonyl)pyridine
CID 159318212
2-(chloromethylsulfonyl)pyridine
CID 54090294
2,2-dimethyl-3-(pyridin-2-ylamino)propanoic acid
CID 115136447
2-methylpropane;pyridine-2-sulfonic acid
CID 174713168
3-pyridin-2-ylsulfonylpropan-1-ol
CID 54271342
bis(pyridin-2-ylsulfonyl)methanone
CID 129080912
N-methyl-2-pyridin-2-ylsulfonylethanamine
CID 71130386
2,2-dimethyl-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)propanamide
CID 125498117
(2S)-2-(pyridin-2-ylsulfonylamino)propanoic acid
CID 122069786
2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid
CID 141123693
N-(2,2-difluoro-2-pyridin-2-ylsulfonylethyl)acetamide
CID 169034296

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid (CID 116853081) is 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid is CC(C)(CS(=O)(=O)c1ccccn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid?
The InChIKey is JYSBMICUONOVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-10(2,9(12)13)7-16(14,15)8-5-3-4-6-11-8/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid?
2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 116853081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).