2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol

C14H15NO4S — CID 501211

IUPAC2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol
SMILESCc1ccc(C)c(CS(=O)(=O)c2c(O)ccc[n+]2[O-])c1
InChIInChI=1S/C14H15NO4S/c1-10-5-6-11(2)12(8-10)9-20(18,19)14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3
InChIKeyRYTQFVWCNYQLBH-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.62
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol

2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol (PubChem CID 501211) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol
PubChem CID501211
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol
SMILESCc1ccc(C)c(CS(=O)(=O)c2c(O)ccc[n+]2[O-])c1
InChIInChI=1S/C14H15NO4S/c1-10-5-6-11(2)12(8-10)9-20(18,19)14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3
InChIKeyRYTQFVWCNYQLBH-UHFFFAOYSA-N
XLogP1.62
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501195
(2,5-dimethylphenyl)methanesulfonamide
CID 69226384
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate
CID 22299566
2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
CID 91079290
2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229221
1-(2-chlorophenyl)-2-[(2,5-dimethylphenyl)methylsulfonyl]ethanol
CID 47559173
1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol
CID 62472724
2-[(R)-(2,5-dimethylphenyl)methylsulfinyl]pyridin-3-ol
CID 99642357
2-(2,5-dimethylphenyl)-N-(3-hydroxy-4-methylphenyl)acetamide
CID 64793457

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol (CID 501211) is 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol is Cc1ccc(C)c(CS(=O)(=O)c2c(O)ccc[n+]2[O-])c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol?
The InChIKey is RYTQFVWCNYQLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-10-5-6-11(2)12(8-10)9-20(18,19)14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol?
2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol has a molecular weight of 293.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol is sourced from PubChem (CID 501211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).