ethyl pyridin-3-ylmethanesulfonate

C8H11NO3S — CID 174906539

IUPACethyl pyridin-3-ylmethanesulfonate
SMILESCCOS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C8H11NO3S/c1-2-12-13(10,11)7-8-4-3-5-9-6-8/h3-6H,2,7H2,1H3
InChIKeyWNLBMFMDKAEWCA-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.95
Rot. Bonds4

About ethyl pyridin-3-ylmethanesulfonate

ethyl pyridin-3-ylmethanesulfonate (PubChem CID 174906539) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is ethyl pyridin-3-ylmethanesulfonate.

Molecular Properties

Compound Nameethyl pyridin-3-ylmethanesulfonate
PubChem CID174906539
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Nameethyl pyridin-3-ylmethanesulfonate
SMILESCCOS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C8H11NO3S/c1-2-12-13(10,11)7-8-4-3-5-9-6-8/h3-6H,2,7H2,1H3
InChIKeyWNLBMFMDKAEWCA-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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

pyridin-3-ylmethanesulfonyl chloride
CID 4658302
ethyl pyridine-3-sulfonate
CID 156789856
3-ethylpyridine
CID 10823
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
ethyl (3-phenylphenyl)methanesulfonate
CID 175219599
ethyl 2-pyridin-3-ylbenzenesulfonate
CID 139893439
N-ethyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 174517903
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
1-methylsulfonyl-3-pyridin-3-ylpropan-2-ol
CID 115832186
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
N-methyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 58150961
triethoxy(2-pyridin-3-ylethyl)silane
CID 71105870

Frequently Asked Questions

What is the IUPAC name of ethyl pyridin-3-ylmethanesulfonate?
The IUPAC name of ethyl pyridin-3-ylmethanesulfonate (CID 174906539) is ethyl pyridin-3-ylmethanesulfonate.
What is the SMILES notation for ethyl pyridin-3-ylmethanesulfonate?
The canonical SMILES for ethyl pyridin-3-ylmethanesulfonate is CCOS(=O)(=O)Cc1cccnc1.
What is the InChIKey of ethyl pyridin-3-ylmethanesulfonate?
The InChIKey is WNLBMFMDKAEWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-12-13(10,11)7-8-4-3-5-9-6-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl pyridin-3-ylmethanesulfonate?
ethyl pyridin-3-ylmethanesulfonate has a molecular weight of 201.25 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyridin-3-ylmethanesulfonate is sourced from PubChem (CID 174906539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).