2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate

C9H11NO5S — CID 58444600

IUPAC2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate
SMILESCc1ccc(C(=O)O)c[n+]1CCS(=O)(=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-7-2-3-8(9(11)12)6-10(7)4-5-16(13,14)15/h2-3,6H,4-5H2,1H3,(H-,11,12,13,14,15)
InChIKeyKBXVBYKKEORESB-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.47
Rot. Bonds4

About 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate

2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate (PubChem CID 58444600) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate.

Molecular Properties

Compound Name2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate
PubChem CID58444600
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate
SMILESCc1ccc(C(=O)O)c[n+]1CCS(=O)(=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-7-2-3-8(9(11)12)6-10(7)4-5-16(13,14)15/h2-3,6H,4-5H2,1H3,(H-,11,12,13,14,15)
InChIKeyKBXVBYKKEORESB-UHFFFAOYSA-N
XLogP-0.47
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate?
The IUPAC name of 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate (CID 58444600) is 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate.
What is the SMILES notation for 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate?
The canonical SMILES for 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate is Cc1ccc(C(=O)O)c[n+]1CCS(=O)(=O)[O-].
What is the InChIKey of 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate?
The InChIKey is KBXVBYKKEORESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-7-2-3-8(9(11)12)6-10(7)4-5-16(13,14)15/h2-3,6H,4-5H2,1H3,(H-,11,12,13,14,15).
What are the key properties of 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate?
2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate has a molecular weight of 245.26 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxy-2-methylpyridin-1-ium-1-yl)ethanesulfonate is sourced from PubChem (CID 58444600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).