(2-methyl-3-pyridinyl) methanesulfonate

C7H9NO3S — CID 119084020

IUPAC(2-methyl-3-pyridinyl) methanesulfonate
SMILESCc1ncccc1OS(C)(=O)=O
InChIInChI=1S/C7H9NO3S/c1-6-7(4-3-5-8-6)11-12(2,9)10/h3-5H,1-2H3
InChIKeyCZNUDDDMWNMMHL-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.73
Rot. Bonds2

About (2-methyl-3-pyridinyl) methanesulfonate

(2-methyl-3-pyridinyl) methanesulfonate (PubChem CID 119084020) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl) methanesulfonate.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl) methanesulfonate
PubChem CID119084020
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name(2-methyl-3-pyridinyl) methanesulfonate
SMILESCc1ncccc1OS(C)(=O)=O
InChIInChI=1S/C7H9NO3S/c1-6-7(4-3-5-8-6)11-12(2,9)10/h3-5H,1-2H3
InChIKeyCZNUDDDMWNMMHL-UHFFFAOYSA-N
XLogP0.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.73
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 (2-methyl-3-pyridinyl) methanesulfonate?
The IUPAC name of (2-methyl-3-pyridinyl) methanesulfonate (CID 119084020) is (2-methyl-3-pyridinyl) methanesulfonate.
What is the SMILES notation for (2-methyl-3-pyridinyl) methanesulfonate?
The canonical SMILES for (2-methyl-3-pyridinyl) methanesulfonate is Cc1ncccc1OS(C)(=O)=O.
What is the InChIKey of (2-methyl-3-pyridinyl) methanesulfonate?
The InChIKey is CZNUDDDMWNMMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-6-7(4-3-5-8-6)11-12(2,9)10/h3-5H,1-2H3.
What are the key properties of (2-methyl-3-pyridinyl) methanesulfonate?
(2-methyl-3-pyridinyl) methanesulfonate has a molecular weight of 187.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl) methanesulfonate is sourced from PubChem (CID 119084020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).