2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine

C13H15NO4S — CID 173060595

IUPAC2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
SMILESCc1ccc(S(=O)(=O)O)c(CO)c1.c1ccncc1
InChIInChI=1S/C8H10O4S.C5H5N/c1-6-2-3-8(13(10,11)12)7(4-6)5-9;1-2-4-6-5-3-1/h2-4,9H,5H2,1H3,(H,10,11,12);1-5H
InChIKeyAIQYGGVUHVBSAV-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.82
Rot. Bonds2

About 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine

2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine (PubChem CID 173060595) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
PubChem CID173060595
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
SMILESCc1ccc(S(=O)(=O)O)c(CO)c1.c1ccncc1
InChIInChI=1S/C8H10O4S.C5H5N/c1-6-2-3-8(13(10,11)12)7(4-6)5-9;1-2-4-6-5-3-1/h2-4,9H,5H2,1H3,(H,10,11,12);1-5H
InChIKeyAIQYGGVUHVBSAV-UHFFFAOYSA-N
XLogP1.82
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.82
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

[2-[2-(hydroxymethyl)-4-methylphenyl]sulfonyl-5-methylphenyl]methanol
CID 54465943
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
lithium;hydride;4-methylbenzenesulfonic acid;pyridine
CID 174906944
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417
2-hydroxy-3-methylbenzenesulfonic acid;pyridine
CID 173174761

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine?
The IUPAC name of 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine (CID 173060595) is 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine.
What is the SMILES notation for 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine?
The canonical SMILES for 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine is Cc1ccc(S(=O)(=O)O)c(CO)c1.c1ccncc1.
What is the InChIKey of 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine?
The InChIKey is AIQYGGVUHVBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S.C5H5N/c1-6-2-3-8(13(10,11)12)7(4-6)5-9;1-2-4-6-5-3-1/h2-4,9H,5H2,1H3,(H,10,11,12);1-5H.
What are the key properties of 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine?
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine has a molecular weight of 281.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine is sourced from PubChem (CID 173060595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).