(6-methyl-3-pyridinyl) benzenesulfonate

C12H11NO3S — CID 10538577

IUPAC(6-methyl-3-pyridinyl) benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C12H11NO3S/c1-10-7-8-11(9-13-10)16-17(14,15)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyMBBOKDVSUQIHFA-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.16
Rot. Bonds3

About (6-methyl-3-pyridinyl) benzenesulfonate

(6-methyl-3-pyridinyl) benzenesulfonate (PubChem CID 10538577) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl) benzenesulfonate.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl) benzenesulfonate
PubChem CID10538577
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name(6-methyl-3-pyridinyl) benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C12H11NO3S/c1-10-7-8-11(9-13-10)16-17(14,15)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyMBBOKDVSUQIHFA-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 (6-methyl-3-pyridinyl) benzenesulfonate?
The IUPAC name of (6-methyl-3-pyridinyl) benzenesulfonate (CID 10538577) is (6-methyl-3-pyridinyl) benzenesulfonate.
What is the SMILES notation for (6-methyl-3-pyridinyl) benzenesulfonate?
The canonical SMILES for (6-methyl-3-pyridinyl) benzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl) benzenesulfonate?
The InChIKey is MBBOKDVSUQIHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-10-7-8-11(9-13-10)16-17(14,15)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of (6-methyl-3-pyridinyl) benzenesulfonate?
(6-methyl-3-pyridinyl) benzenesulfonate 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 (6-methyl-3-pyridinyl) benzenesulfonate is sourced from PubChem (CID 10538577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).