2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid

C9H8F3NO4S — CID 5101803

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H8F3NO4S/c1-5(8(14)15)18(16,17)7-3-2-6(4-13-7)9(10,11)12/h2-5H,1H3,(H,14,15)
InChIKeyIWMPWPHNYBITAN-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.35
Rot. Bonds3

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid (PubChem CID 5101803) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid
PubChem CID5101803
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H8F3NO4S/c1-5(8(14)15)18(16,17)7-3-2-6(4-13-7)9(10,11)12/h2-5H,1H3,(H,14,15)
InChIKeyIWMPWPHNYBITAN-UHFFFAOYSA-N
XLogP1.35
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
5-(trifluoromethyl)pyridine-2-sulfonic acid;hydrochloride
CID 174615079
methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
CID 2800689
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile
CID 2820801
3-cyclopropyl-N-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanamide
CID 166231144
4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one
CID 58198591
4-propan-2-yl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 46861630
N,N-diethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrazole-1-carboxamide
CID 19932209
N-ethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]propanamide
CID 167780681
2-[propan-2-yl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetic acid
CID 115596384
N-(2-ethylsulfanylethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
CID 2801233

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid (CID 5101803) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid?
The InChIKey is IWMPWPHNYBITAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c1-5(8(14)15)18(16,17)7-3-2-6(4-13-7)9(10,11)12/h2-5H,1H3,(H,14,15).
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid is sourced from PubChem (CID 5101803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).