potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate

C9H12KNO3S — CID 175753872

IUPACpotassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate
SMILESCc1ccc(C(C)C)c(S(=O)(=O)[O-])n1.[K+]
InChIInChI=1S/C9H13NO3S.K/c1-6(2)8-5-4-7(3)10-9(8)14(11,12)13;/h4-6H,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeySZMLYYZJKYDQNG-UHFFFAOYSA-M
MW253.36 g/mol
LogP-1.58
Rot. Bonds2

About potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate

potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate (PubChem CID 175753872) has the molecular formula C9H12KNO3S and a molecular weight of 253.36 g/mol. Its IUPAC name is potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate.

Molecular Properties

Compound Namepotassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate
PubChem CID175753872
Molecular FormulaC9H12KNO3S
Molecular Weight253.36 g/mol
Exact Mass253.02
IUPAC Namepotassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate
SMILESCc1ccc(C(C)C)c(S(=O)(=O)[O-])n1.[K+]
InChIInChI=1S/C9H13NO3S.K/c1-6(2)8-5-4-7(3)10-9(8)14(11,12)13;/h4-6H,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeySZMLYYZJKYDQNG-UHFFFAOYSA-M
XLogP-1.58
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate?
The IUPAC name of potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate (CID 175753872) is potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate.
What is the SMILES notation for potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate?
The canonical SMILES for potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate is Cc1ccc(C(C)C)c(S(=O)(=O)[O-])n1.[K+].
What is the InChIKey of potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate?
The InChIKey is SZMLYYZJKYDQNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO3S.K/c1-6(2)8-5-4-7(3)10-9(8)14(11,12)13;/h4-6H,1-3H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate?
potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate has a molecular weight of 253.36 g/mol, XLogP of -1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6-methyl-3-propan-2-ylpyridine-2-sulfonate is sourced from PubChem (CID 175753872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).