pyridin-2-yl 4-methylbenzenesulfonate

C12H11NO3S — CID 11858611

IUPACpyridin-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccn2)cc1
InChIInChI=1S/C12H11NO3S/c1-10-5-7-11(8-6-10)17(14,15)16-12-4-2-3-9-13-12/h2-9H,1H3
InChIKeyYXCSPMRGMHOTBN-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.16
Rot. Bonds3

About pyridin-2-yl 4-methylbenzenesulfonate

pyridin-2-yl 4-methylbenzenesulfonate (PubChem CID 11858611) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is pyridin-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepyridin-2-yl 4-methylbenzenesulfonate
PubChem CID11858611
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namepyridin-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccn2)cc1
InChIInChI=1S/C12H11NO3S/c1-10-5-7-11(8-6-10)17(14,15)16-12-4-2-3-9-13-12/h2-9H,1H3
InChIKeyYXCSPMRGMHOTBN-UHFFFAOYSA-N
XLogP2.16
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl 4-methylbenzenesulfonate?
The IUPAC name of pyridin-2-yl 4-methylbenzenesulfonate (CID 11858611) is pyridin-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for pyridin-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for pyridin-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccn2)cc1.
What is the InChIKey of pyridin-2-yl 4-methylbenzenesulfonate?
The InChIKey is YXCSPMRGMHOTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-10-5-7-11(8-6-10)17(14,15)16-12-4-2-3-9-13-12/h2-9H,1H3.
What are the key properties of pyridin-2-yl 4-methylbenzenesulfonate?
pyridin-2-yl 4-methylbenzenesulfonate has a molecular weight of 249.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 11858611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).