4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride

C14H16ClNO2S — CID 2898333

IUPAC4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride
SMILESCc1ccc(S(=O)(=O)CCc2cc[nH+]cc2)cc1.[Cl-]
InChIInChI=1S/C14H15NO2S.ClH/c1-12-2-4-14(5-3-12)18(16,17)11-8-13-6-9-15-10-7-13;/h2-7,9-10H,8,11H2,1H3;1H
InChIKeyTVTUNKXBVTVSRX-UHFFFAOYSA-N
MW297.81 g/mol
LogP-1.17
Rot. Bonds4

About 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride

4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride (PubChem CID 2898333) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride
PubChem CID2898333
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride
SMILESCc1ccc(S(=O)(=O)CCc2cc[nH+]cc2)cc1.[Cl-]
InChIInChI=1S/C14H15NO2S.ClH/c1-12-2-4-14(5-3-12)18(16,17)11-8-13-6-9-15-10-7-13;/h2-7,9-10H,8,11H2,1H3;1H
InChIKeyTVTUNKXBVTVSRX-UHFFFAOYSA-N
XLogP-1.17
TPSA48.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride?
The IUPAC name of 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride (CID 2898333) is 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride.
What is the SMILES notation for 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride?
The canonical SMILES for 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride is Cc1ccc(S(=O)(=O)CCc2cc[nH+]cc2)cc1.[Cl-].
What is the InChIKey of 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride?
The InChIKey is TVTUNKXBVTVSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S.ClH/c1-12-2-4-14(5-3-12)18(16,17)11-8-13-6-9-15-10-7-13;/h2-7,9-10H,8,11H2,1H3;1H.
What are the key properties of 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride?
4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride has a molecular weight of 297.81 g/mol, XLogP of -1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)sulfonylethyl]pyridin-1-ium chloride is sourced from PubChem (CID 2898333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).