2-hydroxy-3-methylbenzenesulfonic acid;pyridine

C12H13NO4S — CID 173174761

IUPAC2-hydroxy-3-methylbenzenesulfonic acid;pyridine
SMILESCc1cccc(S(=O)(=O)O)c1O.c1ccncc1
InChIInChI=1S/C7H8O4S.C5H5N/c1-5-3-2-4-6(7(5)8)12(9,10)11;1-2-4-6-5-3-1/h2-4,8H,1H3,(H,9,10,11);1-5H
InChIKeyWREHLDNAVQYPMD-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.03
Rot. Bonds1

About 2-hydroxy-3-methylbenzenesulfonic acid;pyridine

2-hydroxy-3-methylbenzenesulfonic acid;pyridine (PubChem CID 173174761) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-hydroxy-3-methylbenzenesulfonic acid;pyridine.

Molecular Properties

Compound Name2-hydroxy-3-methylbenzenesulfonic acid;pyridine
PubChem CID173174761
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-hydroxy-3-methylbenzenesulfonic acid;pyridine
SMILESCc1cccc(S(=O)(=O)O)c1O.c1ccncc1
InChIInChI=1S/C7H8O4S.C5H5N/c1-5-3-2-4-6(7(5)8)12(9,10)11;1-2-4-6-5-3-1/h2-4,8H,1H3,(H,9,10,11);1-5H
InChIKeyWREHLDNAVQYPMD-UHFFFAOYSA-N
XLogP2.03
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.03
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

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CID 173308144
CID 173308144
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CID 175398711
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CID 54049338
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2-methylbenzenesulfonic acid;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylbenzenesulfonic acid;pyridine?
The IUPAC name of 2-hydroxy-3-methylbenzenesulfonic acid;pyridine (CID 173174761) is 2-hydroxy-3-methylbenzenesulfonic acid;pyridine.
What is the SMILES notation for 2-hydroxy-3-methylbenzenesulfonic acid;pyridine?
The canonical SMILES for 2-hydroxy-3-methylbenzenesulfonic acid;pyridine is Cc1cccc(S(=O)(=O)O)c1O.c1ccncc1.
What is the InChIKey of 2-hydroxy-3-methylbenzenesulfonic acid;pyridine?
The InChIKey is WREHLDNAVQYPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.C5H5N/c1-5-3-2-4-6(7(5)8)12(9,10)11;1-2-4-6-5-3-1/h2-4,8H,1H3,(H,9,10,11);1-5H.
What are the key properties of 2-hydroxy-3-methylbenzenesulfonic acid;pyridine?
2-hydroxy-3-methylbenzenesulfonic acid;pyridine has a molecular weight of 267.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylbenzenesulfonic acid;pyridine is sourced from PubChem (CID 173174761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).