4-methylbenzenesulfonate;pyridin-1-ium-2-ol

C12H13NO4S — CID 45157592

IUPAC4-methylbenzenesulfonate;pyridin-1-ium-2-ol
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Oc1cccc[nH+]1
InChIInChI=1S/C7H8O3S.C5H5NO/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6-5/h2-5H,1H3,(H,8,9,10);1-4H,(H,6,7)
InChIKeyLKAICDYIYAEMNK-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.11
Rot. Bonds1

About 4-methylbenzenesulfonate;pyridin-1-ium-2-ol

4-methylbenzenesulfonate;pyridin-1-ium-2-ol (PubChem CID 45157592) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;pyridin-1-ium-2-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonate;pyridin-1-ium-2-ol
PubChem CID45157592
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name4-methylbenzenesulfonate;pyridin-1-ium-2-ol
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Oc1cccc[nH+]1
InChIInChI=1S/C7H8O3S.C5H5NO/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6-5/h2-5H,1H3,(H,8,9,10);1-4H,(H,6,7)
InChIKeyLKAICDYIYAEMNK-UHFFFAOYSA-N
XLogP1.11
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonate;pyridin-1-ium-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;pyridin-1-ium-2-ol?
The IUPAC name of 4-methylbenzenesulfonate;pyridin-1-ium-2-ol (CID 45157592) is 4-methylbenzenesulfonate;pyridin-1-ium-2-ol.
What is the SMILES notation for 4-methylbenzenesulfonate;pyridin-1-ium-2-ol?
The canonical SMILES for 4-methylbenzenesulfonate;pyridin-1-ium-2-ol is Cc1ccc(S(=O)(=O)[O-])cc1.Oc1cccc[nH+]1.
What is the InChIKey of 4-methylbenzenesulfonate;pyridin-1-ium-2-ol?
The InChIKey is LKAICDYIYAEMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H5NO/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6-5/h2-5H,1H3,(H,8,9,10);1-4H,(H,6,7).
What are the key properties of 4-methylbenzenesulfonate;pyridin-1-ium-2-ol?
4-methylbenzenesulfonate;pyridin-1-ium-2-ol has a molecular weight of 267.31 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;pyridin-1-ium-2-ol is sourced from PubChem (CID 45157592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).