2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid

C14H13NO4S2 — CID 2821350

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO4S2/c16-14(17)12-7-4-8-15-13(12)20-9-10-21(18,19)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyLYXDTDBDUWKOQF-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.35
Rot. Bonds6

About 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid

2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 2821350) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID2821350
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO4S2/c16-14(17)12-7-4-8-15-13(12)20-9-10-21(18,19)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKeyLYXDTDBDUWKOQF-UHFFFAOYSA-N
XLogP2.35
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid (CID 2821350) is 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LYXDTDBDUWKOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c16-14(17)12-7-4-8-15-13(12)20-9-10-21(18,19)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17).
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid?
2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2821350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).