4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid

C13H11NO4S2 — CID 166794031

IUPAC4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid
SMILESCS(=O)(=O)c1cncc(Sc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C13H11NO4S2/c1-20(17,18)12-6-11(7-14-8-12)19-10-4-2-9(3-5-10)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyPEKVSPXTFOBTHF-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.33
Rot. Bonds4

About 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid

4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid (PubChem CID 166794031) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid
PubChem CID166794031
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid
SMILESCS(=O)(=O)c1cncc(Sc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C13H11NO4S2/c1-20(17,18)12-6-11(7-14-8-12)19-10-4-2-9(3-5-10)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyPEKVSPXTFOBTHF-UHFFFAOYSA-N
XLogP2.33
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid (CID 166794031) is 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid is CS(=O)(=O)c1cncc(Sc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is PEKVSPXTFOBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c1-20(17,18)12-6-11(7-14-8-12)19-10-4-2-9(3-5-10)13(15)16/h2-8H,1H3,(H,15,16).
What are the key properties of 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid?
4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylsulfonyl-3-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 166794031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).