4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid

C13H11NO5S — CID 114599458

IUPAC4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid
SMILESCS(=O)(=O)c1cccnc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H11NO5S/c1-20(17,18)11-3-2-8-14-12(11)19-10-6-4-9(5-7-10)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyDQTYIPWILCNESM-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.98
Rot. Bonds4

About 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid

4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid (PubChem CID 114599458) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid
PubChem CID114599458
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid
SMILESCS(=O)(=O)c1cccnc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H11NO5S/c1-20(17,18)11-3-2-8-14-12(11)19-10-6-4-9(5-7-10)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyDQTYIPWILCNESM-UHFFFAOYSA-N
XLogP1.98
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid (CID 114599458) is 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid is CS(=O)(=O)c1cccnc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid?
The InChIKey is DQTYIPWILCNESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-20(17,18)11-3-2-8-14-12(11)19-10-6-4-9(5-7-10)13(15)16/h2-8H,1H3,(H,15,16).
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid?
4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid has a molecular weight of 293.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 114599458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).