2-(pyridin-4-ylmethylsulfonyl)acetic acid

C8H9NO4S — CID 24702598

IUPAC2-(pyridin-4-ylmethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccncc1
InChIInChI=1S/C8H9NO4S/c10-8(11)6-14(12,13)5-7-1-3-9-4-2-7/h1-4H,5-6H2,(H,10,11)
InChIKeyLGTYBFMIHRFWQC-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.08
Rot. Bonds4

About 2-(pyridin-4-ylmethylsulfonyl)acetic acid

2-(pyridin-4-ylmethylsulfonyl)acetic acid (PubChem CID 24702598) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfonyl)acetic acid
PubChem CID24702598
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(pyridin-4-ylmethylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccncc1
InChIInChI=1S/C8H9NO4S/c10-8(11)6-14(12,13)5-7-1-3-9-4-2-7/h1-4H,5-6H2,(H,10,11)
InChIKeyLGTYBFMIHRFWQC-UHFFFAOYSA-N
XLogP0.08
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfonyl)acetic acid?
The IUPAC name of 2-(pyridin-4-ylmethylsulfonyl)acetic acid (CID 24702598) is 2-(pyridin-4-ylmethylsulfonyl)acetic acid.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfonyl)acetic acid?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)Cc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfonyl)acetic acid?
The InChIKey is LGTYBFMIHRFWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-8(11)6-14(12,13)5-7-1-3-9-4-2-7/h1-4H,5-6H2,(H,10,11).
What are the key properties of 2-(pyridin-4-ylmethylsulfonyl)acetic acid?
2-(pyridin-4-ylmethylsulfonyl)acetic acid has a molecular weight of 215.23 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfonyl)acetic acid is sourced from PubChem (CID 24702598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).