pyridin-2-ylmethyl methanesulfonate

C7H9NO3S — CID 22417657

IUPACpyridin-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccn1
InChIInChI=1S/C7H9NO3S/c1-12(9,10)11-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3
InChIKeyNGPONWYYFOFPIC-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.56
Rot. Bonds3

About pyridin-2-ylmethyl methanesulfonate

pyridin-2-ylmethyl methanesulfonate (PubChem CID 22417657) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is pyridin-2-ylmethyl methanesulfonate.

Molecular Properties

Compound Namepyridin-2-ylmethyl methanesulfonate
PubChem CID22417657
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Namepyridin-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccn1
InChIInChI=1S/C7H9NO3S/c1-12(9,10)11-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3
InChIKeyNGPONWYYFOFPIC-UHFFFAOYSA-N
XLogP0.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.56
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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Related Compounds

CID 11474
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CID 13881
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CID 95465
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CID 82488
CID 82488
CID 86784
CID 86784
CID 152260
CID 152260
CID 122701920
CID 122701920
CID 99347
CID 99347
CID 253220
CID 253220
CID 642847
CID 642847
CID 11094597
CID 11094597
CID 46236743
CID 46236743

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl methanesulfonate?
The IUPAC name of pyridin-2-ylmethyl methanesulfonate (CID 22417657) is pyridin-2-ylmethyl methanesulfonate.
What is the SMILES notation for pyridin-2-ylmethyl methanesulfonate?
The canonical SMILES for pyridin-2-ylmethyl methanesulfonate is CS(=O)(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl methanesulfonate?
The InChIKey is NGPONWYYFOFPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-12(9,10)11-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3.
What are the key properties of pyridin-2-ylmethyl methanesulfonate?
pyridin-2-ylmethyl methanesulfonate has a molecular weight of 187.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl methanesulfonate is sourced from PubChem (CID 22417657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).