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

C8H6F3NO4S — CID 1479640

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)5-1-2-6(12-3-5)17(15,16)4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKeyPMVDWMQFNNOBQQ-UHFFFAOYSA-N
MW269.20 g/mol
LogP0.96
Rot. Bonds3

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

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid (PubChem CID 1479640) has the molecular formula C8H6F3NO4S and a molecular weight of 269.20 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid
PubChem CID1479640
Molecular FormulaC8H6F3NO4S
Molecular Weight269.20 g/mol
Exact Mass269.00
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)5-1-2-6(12-3-5)17(15,16)4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKeyPMVDWMQFNNOBQQ-UHFFFAOYSA-N
XLogP0.96
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid (CID 1479640) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid is O=C(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid?
The InChIKey is PMVDWMQFNNOBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4S/c9-8(10,11)5-1-2-6(12-3-5)17(15,16)4-7(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetic acid has a molecular weight of 269.20 g/mol, XLogP of 0.96, 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]acetic acid is sourced from PubChem (CID 1479640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).