1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate

C6H9NO6S2 — CID 90416093

IUPAC1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate
SMILESC[N+]1(S(=O)(=O)O)C=CC(S(=O)(=O)[O-])=CC1
InChIInChI=1S/C6H9NO6S2/c1-7(15(11,12)13)4-2-6(3-5-7)14(8,9)10/h2-4H,5H2,1H3,(H-,8,9,10,11,12,13)
InChIKeyWMSPKGXSGRFXMI-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.81
Rot. Bonds2

About 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate

1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate (PubChem CID 90416093) has the molecular formula C6H9NO6S2 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate.

Molecular Properties

Compound Name1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate
PubChem CID90416093
Molecular FormulaC6H9NO6S2
Molecular Weight255.27 g/mol
Exact Mass254.99
IUPAC Name1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate
SMILESC[N+]1(S(=O)(=O)O)C=CC(S(=O)(=O)[O-])=CC1
InChIInChI=1S/C6H9NO6S2/c1-7(15(11,12)13)4-2-6(3-5-7)14(8,9)10/h2-4H,5H2,1H3,(H-,8,9,10,11,12,13)
InChIKeyWMSPKGXSGRFXMI-UHFFFAOYSA-N
XLogP-0.81
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate?
The IUPAC name of 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate (CID 90416093) is 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate.
What is the SMILES notation for 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate?
The canonical SMILES for 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate is C[N+]1(S(=O)(=O)O)C=CC(S(=O)(=O)[O-])=CC1.
What is the InChIKey of 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate?
The InChIKey is WMSPKGXSGRFXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6S2/c1-7(15(11,12)13)4-2-6(3-5-7)14(8,9)10/h2-4H,5H2,1H3,(H-,8,9,10,11,12,13).
What are the key properties of 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate?
1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate has a molecular weight of 255.27 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-sulfo-2H-pyridin-1-ium-4-sulfonate is sourced from PubChem (CID 90416093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).