2-pyridin-2-ylethyl methanesulfonate

C8H11NO3S — CID 22637034

IUPAC2-pyridin-2-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccccn1
InChIInChI=1S/C8H11NO3S/c1-13(10,11)12-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3
InChIKeyCKGSHCWOMRPYTH-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.60
Rot. Bonds4

About 2-pyridin-2-ylethyl methanesulfonate

2-pyridin-2-ylethyl methanesulfonate (PubChem CID 22637034) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl methanesulfonate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl methanesulfonate
PubChem CID22637034
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-pyridin-2-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccccn1
InChIInChI=1S/C8H11NO3S/c1-13(10,11)12-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3
InChIKeyCKGSHCWOMRPYTH-UHFFFAOYSA-N
XLogP0.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.60
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-pyridin-2-ylethyl methanesulfonate?
The IUPAC name of 2-pyridin-2-ylethyl methanesulfonate (CID 22637034) is 2-pyridin-2-ylethyl methanesulfonate.
What is the SMILES notation for 2-pyridin-2-ylethyl methanesulfonate?
The canonical SMILES for 2-pyridin-2-ylethyl methanesulfonate is CS(=O)(=O)OCCc1ccccn1.
What is the InChIKey of 2-pyridin-2-ylethyl methanesulfonate?
The InChIKey is CKGSHCWOMRPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-13(10,11)12-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3.
What are the key properties of 2-pyridin-2-ylethyl methanesulfonate?
2-pyridin-2-ylethyl methanesulfonate has a molecular weight of 201.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl methanesulfonate is sourced from PubChem (CID 22637034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).