(6-methyl-2-pyridinyl) 4-methylbenzenesulfonate

C13H13NO3S — CID 23349464

IUPAC(6-methyl-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C)n2)cc1
InChIInChI=1S/C13H13NO3S/c1-10-6-8-12(9-7-10)18(15,16)17-13-5-3-4-11(2)14-13/h3-9H,1-2H3
InChIKeyWWXYCWLCWWQQJM-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.47
Rot. Bonds3

About (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate

(6-methyl-2-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 23349464) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl) 4-methylbenzenesulfonate
PubChem CID23349464
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(6-methyl-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C)n2)cc1
InChIInChI=1S/C13H13NO3S/c1-10-6-8-12(9-7-10)18(15,16)17-13-5-3-4-11(2)14-13/h3-9H,1-2H3
InChIKeyWWXYCWLCWWQQJM-UHFFFAOYSA-N
XLogP2.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(Benzenesulfonyl)-2-methoxy-4,6-dimethylpyridine
CID 1486629
4-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl 4-methylbenzenesulfonate
CID 220689
Methanesulfonic acid 3-(6-methyl-pyridin-2-ylethynyl)-phenyl ester
CID 44392448
Toluene-4-sulfonic acid 3-(6-methyl-pyridin-2-ylethynyl)-phenyl ester
CID 44392385
2,6-Bis(tosyloxymethyl)pyridine
CID 561387
2-Pyridinol, 2-(4-methylbenzenesulfonate)
CID 11858611
(6-Benzylsulfanyl-2-pyridinyl) methanesulfonate
CID 14072527
2-Pyridinol,5-(trifluoromethyl)-,2-(4-methylbenzenesulfonate)
CID 21176275
(4,6-Diphenyl-2-pyridinyl) trifluoromethanesulfonate
CID 138963355
[4-Phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate
CID 138968837
Methanesulfonyloxyquinoline
CID 12378944
Tosyloxyquinoline
CID 12567107

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate (CID 23349464) is (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C)n2)cc1.
What is the InChIKey of (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is WWXYCWLCWWQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10-6-8-12(9-7-10)18(15,16)17-13-5-3-4-11(2)14-13/h3-9H,1-2H3.
What are the key properties of (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate?
(6-methyl-2-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 23349464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).