4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid

C12H11NO4S — CID 23270056

IUPAC4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cc2cncc(O)c2)cc1
InChIInChI=1S/C12H11NO4S/c14-11-6-10(7-13-8-11)5-9-1-3-12(4-2-9)18(15,16)17/h1-4,6-8,14H,5H2,(H,15,16,17)
InChIKeyPAFOYURIQHASOT-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.62
Rot. Bonds3

About 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid

4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid (PubChem CID 23270056) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid
PubChem CID23270056
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cc2cncc(O)c2)cc1
InChIInChI=1S/C12H11NO4S/c14-11-6-10(7-13-8-11)5-9-1-3-12(4-2-9)18(15,16)17/h1-4,6-8,14H,5H2,(H,15,16,17)
InChIKeyPAFOYURIQHASOT-UHFFFAOYSA-N
XLogP1.62
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;benzylbenzene
CID 18989090
4-ethylbenzenesulfonic acid
CID 144748480
CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
(4-sulfophenyl)methylazanium hydroxide
CID 87615746
4-(2-trihydroxysilylethyl)benzenesulfonic acid
CID 10890738
4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
CID 150524950
2-(4-sulfophenyl)acetic acid
CID 5205069
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
4-[(3,5-dihydroxyphenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
CID 159013047
4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid
CID 146476186

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid (CID 23270056) is 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Cc2cncc(O)c2)cc1.
What is the InChIKey of 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid?
The InChIKey is PAFOYURIQHASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c14-11-6-10(7-13-8-11)5-9-1-3-12(4-2-9)18(15,16)17/h1-4,6-8,14H,5H2,(H,15,16,17).
What are the key properties of 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid?
4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid has a molecular weight of 265.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 23270056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).