2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid

C8H13NO6PS+ — CID 19077338

IUPAC2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid
SMILESC[n+]1cccc(CC(P(=O)(O)O)S(=O)(=O)O)c1
InChIInChI=1S/C8H12NO6PS/c1-9-4-2-3-7(6-9)5-8(16(10,11)12)17(13,14)15/h2-4,6,8H,5H2,1H3,(H2-,10,11,12,13,14,15)/p+1
InChIKeyXANKNLUTEAIVPM-UHFFFAOYSA-O
MW282.23 g/mol
LogP-0.55
Rot. Bonds4

About 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid

2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid (PubChem CID 19077338) has the molecular formula C8H13NO6PS+ and a molecular weight of 282.23 g/mol. Its IUPAC name is 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid.

Molecular Properties

Compound Name2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid
PubChem CID19077338
Molecular FormulaC8H13NO6PS+
Molecular Weight282.23 g/mol
Exact Mass282.02
IUPAC Name2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid
SMILESC[n+]1cccc(CC(P(=O)(O)O)S(=O)(=O)O)c1
InChIInChI=1S/C8H12NO6PS/c1-9-4-2-3-7(6-9)5-8(16(10,11)12)17(13,14)15/h2-4,6,8H,5H2,1H3,(H2-,10,11,12,13,14,15)/p+1
InChIKeyXANKNLUTEAIVPM-UHFFFAOYSA-O
XLogP-0.55
TPSA115.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
CID 58913237
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 5289207
2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
CID 67819183
2-(1-methylpyridin-1-ium-3-yl)ethylsilane
CID 137330720
N-[(1-methylpyridin-1-ium-3-yl)methyl]propan-2-amine
CID 152858775
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
2-[methyl(pyridin-2-yl)amino]-1-phosphonoethanesulfonic acid
CID 18936084
benzyl N-[(2S)-1-amino-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]carbamate
CID 58679918
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium
CID 89220721

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid?
The IUPAC name of 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid (CID 19077338) is 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid.
What is the SMILES notation for 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid?
The canonical SMILES for 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid is C[n+]1cccc(CC(P(=O)(O)O)S(=O)(=O)O)c1.
What is the InChIKey of 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid?
The InChIKey is XANKNLUTEAIVPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12NO6PS/c1-9-4-2-3-7(6-9)5-8(16(10,11)12)17(13,14)15/h2-4,6,8H,5H2,1H3,(H2-,10,11,12,13,14,15)/p+1.
What are the key properties of 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid?
2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid has a molecular weight of 282.23 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid is sourced from PubChem (CID 19077338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).