2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate

C10H15NO5S — CID 3114805

IUPAC2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCc1cc[n+](CC(O)CO)cc1
InChIInChI=1S/C10H15NO5S/c12-8-10(13)7-11-4-1-9(2-5-11)3-6-17(14,15)16/h1-2,4-5,10,12-13H,3,6-8H2
InChIKeyJWVTWEJEOPIDMY-UHFFFAOYSA-N
MW261.30 g/mol
LogP-1.59
Rot. Bonds6

About 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate

2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate (PubChem CID 3114805) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate
PubChem CID3114805
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCc1cc[n+](CC(O)CO)cc1
InChIInChI=1S/C10H15NO5S/c12-8-10(13)7-11-4-1-9(2-5-11)3-6-17(14,15)16/h1-2,4-5,10,12-13H,3,6-8H2
InChIKeyJWVTWEJEOPIDMY-UHFFFAOYSA-N
XLogP-1.59
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate?
The IUPAC name of 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate (CID 3114805) is 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate.
What is the SMILES notation for 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate?
The canonical SMILES for 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate is O=S(=O)([O-])CCc1cc[n+](CC(O)CO)cc1.
What is the InChIKey of 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate?
The InChIKey is JWVTWEJEOPIDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c12-8-10(13)7-11-4-1-9(2-5-11)3-6-17(14,15)16/h1-2,4-5,10,12-13H,3,6-8H2.
What are the key properties of 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate?
2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate has a molecular weight of 261.30 g/mol, XLogP of -1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate is sourced from PubChem (CID 3114805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).