1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate

C14H15NO3S — CID 19803683

IUPAC1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate
SMILESCc1cccc(C(C)OS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C14H15NO3S/c1-11-7-6-10-14(15-11)12(2)18-19(16,17)13-8-4-3-5-9-13/h3-10,12H,1-2H3
InChIKeyPYSSNYJVXMKRSC-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.86
Rot. Bonds4

About 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate

1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate (PubChem CID 19803683) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate
PubChem CID19803683
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate
SMILESCc1cccc(C(C)OS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C14H15NO3S/c1-11-7-6-10-14(15-11)12(2)18-19(16,17)13-8-4-3-5-9-13/h3-10,12H,1-2H3
InChIKeyPYSSNYJVXMKRSC-UHFFFAOYSA-N
XLogP2.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.86
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 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate?
The IUPAC name of 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate (CID 19803683) is 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate is Cc1cccc(C(C)OS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate?
The InChIKey is PYSSNYJVXMKRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-11-7-6-10-14(15-11)12(2)18-19(16,17)13-8-4-3-5-9-13/h3-10,12H,1-2H3.
What are the key properties of 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate?
1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate has a molecular weight of 277.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)ethyl benzenesulfonate is sourced from PubChem (CID 19803683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).