4-methylpyridine;sulfuric acid

C6H9NO4S — CID 71383556

IUPAC4-methylpyridine;sulfuric acid
SMILESCc1ccncc1.O=S(=O)(O)O
InChIInChI=1S/C6H7N.H2O4S/c1-6-2-4-7-5-3-6;1-5(2,3)4/h2-5H,1H3;(H2,1,2,3,4)
InChIKeyBRZAPENBFARFNI-UHFFFAOYSA-N
MW191.21 g/mol
LogP0.74
Rot. Bonds

About 4-methylpyridine;sulfuric acid

4-methylpyridine;sulfuric acid (PubChem CID 71383556) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is 4-methylpyridine;sulfuric acid.

Molecular Properties

Compound Name4-methylpyridine;sulfuric acid
PubChem CID71383556
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name4-methylpyridine;sulfuric acid
SMILESCc1ccncc1.O=S(=O)(O)O
InChIInChI=1S/C6H7N.H2O4S/c1-6-2-4-7-5-3-6;1-5(2,3)4/h2-5H,1H3;(H2,1,2,3,4)
InChIKeyBRZAPENBFARFNI-UHFFFAOYSA-N
XLogP0.74
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpyridine;sulfuric acid?
The IUPAC name of 4-methylpyridine;sulfuric acid (CID 71383556) is 4-methylpyridine;sulfuric acid.
What is the SMILES notation for 4-methylpyridine;sulfuric acid?
The canonical SMILES for 4-methylpyridine;sulfuric acid is Cc1ccncc1.O=S(=O)(O)O.
What is the InChIKey of 4-methylpyridine;sulfuric acid?
The InChIKey is BRZAPENBFARFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.H2O4S/c1-6-2-4-7-5-3-6;1-5(2,3)4/h2-5H,1H3;(H2,1,2,3,4).
What are the key properties of 4-methylpyridine;sulfuric acid?
4-methylpyridine;sulfuric acid has a molecular weight of 191.21 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridine;sulfuric acid is sourced from PubChem (CID 71383556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).