pyridin-3-yl methanesulfonate

C6H7NO3S — CID 5324915

IUPACpyridin-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1cccnc1
InChIInChI=1S/C6H7NO3S/c1-11(8,9)10-6-3-2-4-7-5-6/h2-5H,1H3
InChIKeyORTHFUMGNOQMKO-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.42
Rot. Bonds2

About pyridin-3-yl methanesulfonate

pyridin-3-yl methanesulfonate (PubChem CID 5324915) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is pyridin-3-yl methanesulfonate.

Molecular Properties

Compound Namepyridin-3-yl methanesulfonate
PubChem CID5324915
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Namepyridin-3-yl methanesulfonate
SMILESCS(=O)(=O)Oc1cccnc1
InChIInChI=1S/C6H7NO3S/c1-11(8,9)10-6-3-2-4-7-5-6/h2-5H,1H3
InChIKeyORTHFUMGNOQMKO-UHFFFAOYSA-N
XLogP0.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.42
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

3-Hydroxypyridine
CID 7971
2-Methyl-5-hydroxypyridine
CID 14275
3-Methoxypyridine
CID 23719
2-Methylpyridin-3-ol
CID 70719
1-Ethyl-3-hydroxypyridinium bromide
CID 198590
Pyridinium, 3-hydroxy-1-methyl-, iodide (1:1)
CID 202109
Pyridin-3-ol 1-oxide
CID 23069
2-Iodopyridin-3-ol
CID 97179
3-(Ethenyloxy)pyridine
CID 15102884
2-Pyridyl Trifluoromethanesulfonate
CID 3947626
3-Pyridyl Trifluoromethanesulfonate
CID 11031579
2,5-Dimethoxypyridine
CID 13433418

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl methanesulfonate?
The IUPAC name of pyridin-3-yl methanesulfonate (CID 5324915) is pyridin-3-yl methanesulfonate.
What is the SMILES notation for pyridin-3-yl methanesulfonate?
The canonical SMILES for pyridin-3-yl methanesulfonate is CS(=O)(=O)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl methanesulfonate?
The InChIKey is ORTHFUMGNOQMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-11(8,9)10-6-3-2-4-7-5-6/h2-5H,1H3.
What are the key properties of pyridin-3-yl methanesulfonate?
pyridin-3-yl methanesulfonate has a molecular weight of 173.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl methanesulfonate is sourced from PubChem (CID 5324915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).