2-methylprop-2-ene-1-sulfonic acid;pyridine

C9H13NO3S — CID 87942262

IUPAC2-methylprop-2-ene-1-sulfonic acid;pyridine
SMILESC=C(C)CS(=O)(=O)O.c1ccncc1
InChIInChI=1S/C5H5N.C4H8O3S/c1-2-4-6-5-3-1;1-4(2)3-8(5,6)7/h1-5H;1,3H2,2H3,(H,5,6,7)
InChIKeyYREQLCVQTFPJNL-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.53
Rot. Bonds2

About 2-methylprop-2-ene-1-sulfonic acid;pyridine

2-methylprop-2-ene-1-sulfonic acid;pyridine (PubChem CID 87942262) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-methylprop-2-ene-1-sulfonic acid;pyridine.

Molecular Properties

Compound Name2-methylprop-2-ene-1-sulfonic acid;pyridine
PubChem CID87942262
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-methylprop-2-ene-1-sulfonic acid;pyridine
SMILESC=C(C)CS(=O)(=O)O.c1ccncc1
InChIInChI=1S/C5H5N.C4H8O3S/c1-2-4-6-5-3-1;1-4(2)3-8(5,6)7/h1-5H;1,3H2,2H3,(H,5,6,7)
InChIKeyYREQLCVQTFPJNL-UHFFFAOYSA-N
XLogP1.53
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methylprop-2-ene-1-sulfonic acid;pyridine?
The IUPAC name of 2-methylprop-2-ene-1-sulfonic acid;pyridine (CID 87942262) is 2-methylprop-2-ene-1-sulfonic acid;pyridine.
What is the SMILES notation for 2-methylprop-2-ene-1-sulfonic acid;pyridine?
The canonical SMILES for 2-methylprop-2-ene-1-sulfonic acid;pyridine is C=C(C)CS(=O)(=O)O.c1ccncc1.
What is the InChIKey of 2-methylprop-2-ene-1-sulfonic acid;pyridine?
The InChIKey is YREQLCVQTFPJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H8O3S/c1-2-4-6-5-3-1;1-4(2)3-8(5,6)7/h1-5H;1,3H2,2H3,(H,5,6,7).
What are the key properties of 2-methylprop-2-ene-1-sulfonic acid;pyridine?
2-methylprop-2-ene-1-sulfonic acid;pyridine has a molecular weight of 215.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-ene-1-sulfonic acid;pyridine is sourced from PubChem (CID 87942262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).